(2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate

C16H19N2O4- — CID 7678933

IUPAC(2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate
SMILESC[C@@H](O)[C@H](NC(=O)CCCc1c[nH]c2ccccc12)C(=O)[O-]
InChIInChI=1S/C16H20N2O4/c1-10(19)15(16(21)22)18-14(20)8-4-5-11-9-17-13-7-3-2-6-12(11)13/h2-3,6-7,9-10,15,17,19H,4-5,8H2,1H3,(H,18,20)(H,21,22)/p-1/t10-,15+/m1/s1
InChIKeyLMFZAWXLAJFKLM-BMIGLBTASA-M
MW303.34 g/mol
LogP0.11
Rot. Bonds7

About (2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate

(2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate (PubChem CID 7678933) has the molecular formula C16H19N2O4- and a molecular weight of 303.34 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate
PubChem CID7678933
Molecular FormulaC16H19N2O4-
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name(2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate
SMILESC[C@@H](O)[C@H](NC(=O)CCCc1c[nH]c2ccccc12)C(=O)[O-]
InChIInChI=1S/C16H20N2O4/c1-10(19)15(16(21)22)18-14(20)8-4-5-11-9-17-13-7-3-2-6-12(11)13/h2-3,6-7,9-10,15,17,19H,4-5,8H2,1H3,(H,18,20)(H,21,22)/p-1/t10-,15+/m1/s1
InChIKeyLMFZAWXLAJFKLM-BMIGLBTASA-M
XLogP0.11
TPSA105.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]butanoate
CID 7678364
methyl 2-[4-(1H-indol-3-yl)butanoylamino]propanoate
CID 60638102
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid
CID 644229
4-(1H-indol-3-yl)-N-(1-phenylethyl)butanamide
CID 4806761
N-(1-hydroxy-4-methylpentan-2-yl)-4-(1H-indol-3-yl)butanamide
CID 110902772
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide
CID 52632899
N-[1-(4-bromophenyl)ethyl]-4-(1H-indol-3-yl)butanamide
CID 24544612
N-[1-(4-chlorophenyl)ethyl]-4-(1H-indol-3-yl)butanamide
CID 42998457
N-(2,3-dimethylbutyl)-4-(1H-indol-3-yl)butanamide
CID 64597246
N-(2-cyclopropylpropyl)-4-(1H-indol-3-yl)butanamide
CID 115591193
4-(1H-indol-3-yl)-N'-[2-(1H-indol-3-yl)acetyl]butanehydrazide
CID 29437828
(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
CID 7094652

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate?
The IUPAC name of (2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate (CID 7678933) is (2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate is C[C@@H](O)[C@H](NC(=O)CCCc1c[nH]c2ccccc12)C(=O)[O-].
What is the InChIKey of (2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate?
The InChIKey is LMFZAWXLAJFKLM-BMIGLBTASA-M. The full InChI is InChI=1S/C16H20N2O4/c1-10(19)15(16(21)22)18-14(20)8-4-5-11-9-17-13-7-3-2-6-12(11)13/h2-3,6-7,9-10,15,17,19H,4-5,8H2,1H3,(H,18,20)(H,21,22)/p-1/t10-,15+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate?
(2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate has a molecular weight of 303.34 g/mol, XLogP of 0.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate is sourced from PubChem (CID 7678933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).