2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid

C24H21N3O3 — CID 4530624

IUPAC2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N3O3/c28-23(29)22(15-17-16-25-21-14-8-7-13-20(17)21)26-24(30)27(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,16,22,25H,15H2,(H,26,30)(H,28,29)
InChIKeyDPIKOWRJRJDXBN-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.71
Rot. Bonds6

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

2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 4530624) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID4530624
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N3O3/c28-23(29)22(15-17-16-25-21-14-8-7-13-20(17)21)26-24(30)27(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,16,22,25H,15H2,(H,26,30)(H,28,29)
InChIKeyDPIKOWRJRJDXBN-UHFFFAOYSA-N
XLogP4.71
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid
CID 88772497
2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 74988650
(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 61187372
3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid
CID 45331741
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 16771664
(2S)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 107986555
2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 16760931

Frequently Asked Questions

What is the IUPAC name of 2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid (CID 4530624) is 2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is DPIKOWRJRJDXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c28-23(29)22(15-17-16-25-21-14-8-7-13-20(17)21)26-24(30)27(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,16,22,25H,15H2,(H,26,30)(H,28,29).
What are the key properties of 2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid?
2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 399.45 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 4530624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).