(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

C20H19FN4O4 — CID 51519398

IUPAC(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)Nc1cccc(F)c1
InChIInChI=1S/C20H19FN4O4/c21-13-4-3-5-14(9-13)24-18(26)11-23-20(29)25-17(19(27)28)8-12-10-22-16-7-2-1-6-15(12)16/h1-7,9-10,17,22H,8,11H2,(H,24,26)(H,27,28)(H2,23,25,29)/t17-/m0/s1
InChIKeyKVGCTQXAYHFLLT-KRWDZBQOSA-N
MW398.39 g/mol
LogP2.24
Rot. Bonds7

About (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51519398) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID51519398
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)Nc1cccc(F)c1
InChIInChI=1S/C20H19FN4O4/c21-13-4-3-5-14(9-13)24-18(26)11-23-20(29)25-17(19(27)28)8-12-10-22-16-7-2-1-6-15(12)16/h1-7,9-10,17,22H,8,11H2,(H,24,26)(H,27,28)(H2,23,25,29)/t17-/m0/s1
InChIKeyKVGCTQXAYHFLLT-KRWDZBQOSA-N
XLogP2.24
TPSA123.32 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 5144117
2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 3322532
(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
3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid
CID 45331741
benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 42910074
(2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51519517
3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 16771664
(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
2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 74988650
(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119824
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 40552419

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51519398) is (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)Nc1cccc(F)c1.
What is the InChIKey of (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is KVGCTQXAYHFLLT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19FN4O4/c21-13-4-3-5-14(9-13)24-18(26)11-23-20(29)25-17(19(27)28)8-12-10-22-16-7-2-1-6-15(12)16/h1-7,9-10,17,22H,8,11H2,(H,24,26)(H,27,28)(H2,23,25,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 398.39 g/mol, XLogP of 2.24, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51519398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).