2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid

C14H23NO8S — CID 176910786

IUPAC2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCSCC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C14H23NO8S/c1-14(2,3)23-13(22)15-9(12(20)21)4-5-24-7-8(11(18)19)6-10(16)17/h8-9H,4-7H2,1-3H3,(H,15,22)(H,16,17)(H,18,19)(H,20,21)/t8?,9-/m0/s1
InChIKeyRHJBDPZRGQGTJB-GKAPJAKFSA-N
MW365.40 g/mol
LogP1.26
Rot. Bonds10

About 2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid

2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid (PubChem CID 176910786) has the molecular formula C14H23NO8S and a molecular weight of 365.40 g/mol. Its IUPAC name is 2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid.

Molecular Properties

Compound Name2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid
PubChem CID176910786
Molecular FormulaC14H23NO8S
Molecular Weight365.40 g/mol
Exact Mass365.11
IUPAC Name2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCSCC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C14H23NO8S/c1-14(2,3)23-13(22)15-9(12(20)21)4-5-24-7-8(11(18)19)6-10(16)17/h8-9H,4-7H2,1-3H3,(H,15,22)(H,16,17)(H,18,19)(H,20,21)/t8?,9-/m0/s1
InChIKeyRHJBDPZRGQGTJB-GKAPJAKFSA-N
XLogP1.26
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid with MolForge

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Related Compounds

3-(2-carboxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 75210731
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid
CID 115942780
(5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid
CID 89439150
methanesulfonamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 20622905
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2R)-3-(methoxycarbonyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 13367329
3-[3-(dimethylamino)propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 114525475

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid?
The IUPAC name of 2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid (CID 176910786) is 2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid.
What is the SMILES notation for 2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid?
The canonical SMILES for 2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid is CC(C)(C)OC(=O)N[C@@H](CCSCC(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid?
The InChIKey is RHJBDPZRGQGTJB-GKAPJAKFSA-N. The full InChI is InChI=1S/C14H23NO8S/c1-14(2,3)23-13(22)15-9(12(20)21)4-5-24-7-8(11(18)19)6-10(16)17/h8-9H,4-7H2,1-3H3,(H,15,22)(H,16,17)(H,18,19)(H,20,21)/t8?,9-/m0/s1.
What are the key properties of 2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid?
2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid has a molecular weight of 365.40 g/mol, XLogP of 1.26, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid is sourced from PubChem (CID 176910786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).