(2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid

C16H22N4O4S — CID 13036937

IUPAC(2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CCSC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H22N4O4S/c17-16(18)19-9-4-7-12(14(22)23)20-13(21)8-10-25-15(24)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,20,21)(H,22,23)(H4,17,18,19)/t12-/m0/s1
InChIKeyWJNZBMUCVGFQKU-LBPRGKRZSA-N
MW366.44 g/mol
LogP0.57
Rot. Bonds10

About (2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 13036937) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is (2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid
PubChem CID13036937
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name(2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CCSC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H22N4O4S/c17-16(18)19-9-4-7-12(14(22)23)20-13(21)8-10-25-15(24)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,20,21)(H,22,23)(H4,17,18,19)/t12-/m0/s1
InChIKeyWJNZBMUCVGFQKU-LBPRGKRZSA-N
XLogP0.57
TPSA147.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
(2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid
CID 18658347
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 5057429
5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid
CID 123566302
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
(2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid
CID 10407104
(2S)-2-[[2-[[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10437320
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18489720
(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline
CID 66595285

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid (CID 13036937) is (2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)CCSC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is WJNZBMUCVGFQKU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O4S/c17-16(18)19-9-4-7-12(14(22)23)20-13(21)8-10-25-15(24)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,20,21)(H,22,23)(H4,17,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 366.44 g/mol, XLogP of 0.57, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 13036937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).