2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid

C16H21N3O3S — CID 23276238

IUPAC2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCSCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H21N3O3S/c1-23-7-6-12(17)15(20)19-14(16(21)22)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22)
InChIKeyXYVRXLDSCKEYES-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.36
Rot. Bonds8

About 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid

2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 23276238) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID23276238
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCSCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H21N3O3S/c1-23-7-6-12(17)15(20)19-14(16(21)22)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22)
InChIKeyXYVRXLDSCKEYES-UHFFFAOYSA-N
XLogP1.36
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 23276238) is 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid is CSCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is XYVRXLDSCKEYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-23-7-6-12(17)15(20)19-14(16(21)22)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 335.43 g/mol, XLogP of 1.36, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 23276238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).