2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C20H19ClN4O4 — CID 3322532

IUPAC2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(CNC(=O)Nc1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H19ClN4O4/c21-13-5-7-14(8-6-13)24-20(29)23-11-18(26)25-17(19(27)28)9-12-10-22-16-4-2-1-3-15(12)16/h1-8,10,17,22H,9,11H2,(H,25,26)(H,27,28)(H2,23,24,29)
InChIKeyWBNAJYCGFOEHIU-UHFFFAOYSA-N
MW414.85 g/mol
LogP2.75
Rot. Bonds7

About 2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 3322532) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID3322532
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Name2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(CNC(=O)Nc1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H19ClN4O4/c21-13-5-7-14(8-6-13)24-20(29)23-11-18(26)25-17(19(27)28)9-12-10-22-16-4-2-1-3-15(12)16/h1-8,10,17,22H,9,11H2,(H,25,26)(H,27,28)(H2,23,24,29)
InChIKeyWBNAJYCGFOEHIU-UHFFFAOYSA-N
XLogP2.75
TPSA123.32 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 5144117
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51519398
(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71404258
(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 45339906
2-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19785881
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119859
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 40552419
(2R)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 51521642

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 3322532) is 2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(CNC(=O)Nc1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is WBNAJYCGFOEHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c21-13-5-7-14(8-6-13)24-20(29)23-11-18(26)25-17(19(27)28)9-12-10-22-16-4-2-1-3-15(12)16/h1-8,10,17,22H,9,11H2,(H,25,26)(H,27,28)(H2,23,24,29).
What are the key properties of 2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 414.85 g/mol, XLogP of 2.75, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 3322532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).