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

C16H21N3O3S — CID 3080870

IUPAC(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](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)/t12-,14-/m0/s1
InChIKeyXYVRXLDSCKEYES-JSGCOSHPSA-N
MW335.43 g/mol
LogP1.36
Rot. Bonds8

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

(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 3080870) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID3080870
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](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)/t12-,14-/m0/s1
InChIKeyXYVRXLDSCKEYES-JSGCOSHPSA-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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Related Compounds

Indole-3-Butyric Acid
CID 8617
L-Tryptophan
CID 6305
1H-Indole-3-propanoic acid
CID 3744
D-Tryptophan
CID 9060
Pentagastrin
CID 9853654
Dl-Tryptophan
CID 1148
N-Acetyl-L-tryptophan
CID 700653
N-Acetyltryptophan
CID 2002
Indoximod
CID 405012
2-azaniumyl-3-(1H-indol-3-yl)propanoate
CID 4099458
Valyltryptophan
CID 168182
(2S,5S)-1,2,4,5,6,8-Hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-3H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one
CID 105000

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 3080870) is (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is XYVRXLDSCKEYES-JSGCOSHPSA-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)/t12-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2S)-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 (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 3080870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).