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

C14H16N2O3 — CID 175532866

IUPAC(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
SMILESCC(=O)CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H16N2O3/c1-9(17)7-15-13(14(18)19)6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,13,15-16H,6-7H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyCWCQVCDAACQICS-ZDUSSCGKSA-N
MW260.29 g/mol
LogP1.34
Rot. Bonds6

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

(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid (PubChem CID 175532866) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
PubChem CID175532866
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
SMILESCC(=O)CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H16N2O3/c1-9(17)7-15-13(14(18)19)6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,13,15-16H,6-7H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyCWCQVCDAACQICS-ZDUSSCGKSA-N
XLogP1.34
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
3-(1H-indol-3-yl)-2-[(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 123578433
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 23088944
(2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid
CID 175828228
2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70019941
3-(1H-indol-3-yl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]propanoic acid
CID 23179336
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
(2S)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 107986555
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid (CID 175532866) is (2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid is CC(=O)CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid?
The InChIKey is CWCQVCDAACQICS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(17)7-15-13(14(18)19)6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,13,15-16H,6-7H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid is sourced from PubChem (CID 175532866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).