(2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride

C22H48Cl4N6O5S2 — CID 157363231

IUPAC(2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride
SMILESC/C(N)=N\CCSCC[C@H](N)C(=O)O.CC(=O)[C@H](CCSCC/N=C(\C)N)NC(=O)OC(C)(C)C.Cl.Cl.Cl.Cl
InChIInChI=1S/C14H27N3O3S.C8H17N3O2S.4ClH/c1-10(18)12(17-13(19)20-14(3,4)5)6-8-21-9-7-16-11(2)15;1-6(9)11-3-5-14-4-2-7(10)8(12)13;;;;/h12H,6-9H2,1-5H3,(H2,15,16)(H,17,19);7H,2-5,10H2,1H3,(H2,9,11)(H,12,13);4*1H/t12-;7-;;;;/m00..../s1
InChIKeyXGMZPRDDWIZEPS-JJKONLIKSA-N
MW682.61 g/mol
LogP3.56
Rot. Bonds15

About (2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride

(2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride (PubChem CID 157363231) has the molecular formula C22H48Cl4N6O5S2 and a molecular weight of 682.61 g/mol. Its IUPAC name is (2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride
PubChem CID157363231
Molecular FormulaC22H48Cl4N6O5S2
Molecular Weight682.61 g/mol
Exact Mass680.19
IUPAC Name(2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride
SMILESC/C(N)=N\CCSCC[C@H](N)C(=O)O.CC(=O)[C@H](CCSCC/N=C(\C)N)NC(=O)OC(C)(C)C.Cl.Cl.Cl.Cl
InChIInChI=1S/C14H27N3O3S.C8H17N3O2S.4ClH/c1-10(18)12(17-13(19)20-14(3,4)5)6-8-21-9-7-16-11(2)15;1-6(9)11-3-5-14-4-2-7(10)8(12)13;;;;/h12H,6-9H2,1-5H3,(H2,15,16)(H,17,19);7H,2-5,10H2,1H3,(H2,9,11)(H,12,13);4*1H/t12-;7-;;;;/m00..../s1
InChIKeyXGMZPRDDWIZEPS-JJKONLIKSA-N
XLogP3.56
TPSA195.48 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.61
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride with MolForge

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Related Compounds

tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride
CID 146158897
2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid
CID 85040284
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
(2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid
CID 166132102
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
3-[[(Z)-1-aminoethylideneamino]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11404512
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(1-aminoethylideneamino) 2-amino-3-[[(2R)-3-(1-aminoethylideneamino)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 91014089
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174828726
2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid
CID 112589626
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride?
The IUPAC name of (2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride (CID 157363231) is (2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride.
What is the SMILES notation for (2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride?
The canonical SMILES for (2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride is C/C(N)=N\CCSCC[C@H](N)C(=O)O.CC(=O)[C@H](CCSCC/N=C(\C)N)NC(=O)OC(C)(C)C.Cl.Cl.Cl.Cl.
What is the InChIKey of (2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride?
The InChIKey is XGMZPRDDWIZEPS-JJKONLIKSA-N. The full InChI is InChI=1S/C14H27N3O3S.C8H17N3O2S.4ClH/c1-10(18)12(17-13(19)20-14(3,4)5)6-8-21-9-7-16-11(2)15;1-6(9)11-3-5-14-4-2-7(10)8(12)13;;;;/h12H,6-9H2,1-5H3,(H2,15,16)(H,17,19);7H,2-5,10H2,1H3,(H2,9,11)(H,12,13);4*1H/t12-;7-;;;;/m00..../s1.
What are the key properties of (2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride?
(2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride has a molecular weight of 682.61 g/mol, XLogP of 3.56, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride is sourced from PubChem (CID 157363231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).