(2S)-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid

C19H19N3O3 — CID 662122

IUPAC(2S)-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H19N3O3/c23-18(24)17(10-14-12-20-16-9-5-4-8-15(14)16)22-19(25)21-11-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,23,24)(H2,21,22,25)/t17-/m0/s1
InChIKeyQJDGSNPOUWFDTM-KRWDZBQOSA-N
MW337.38 g/mol
LogP2.66
Rot. Bonds6

About (2S)-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid

(2S)-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 662122) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2S)-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID662122
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name(2S)-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H19N3O3/c23-18(24)17(10-14-12-20-16-9-5-4-8-15(14)16)22-19(25)21-11-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,23,24)(H2,21,22,25)/t17-/m0/s1
InChIKeyQJDGSNPOUWFDTM-KRWDZBQOSA-N
XLogP2.66
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid (CID 662122) is (2S)-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid is O=C(NCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is QJDGSNPOUWFDTM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N3O3/c23-18(24)17(10-14-12-20-16-9-5-4-8-15(14)16)22-19(25)21-11-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,23,24)(H2,21,22,25)/t17-/m0/s1.
What are the key properties of (2S)-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 337.38 g/mol, XLogP of 2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 662122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).