3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid

C20H19N3O5 — CID 177375477

IUPAC3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C20H19N3O5/c24-14-7-5-13(6-8-14)22-20(28)17(23-18(25)10-19(26)27)9-12-11-21-16-4-2-1-3-15(12)16/h1-8,11,17,21,24H,9-10H2,(H,22,28)(H,23,25)(H,26,27)/t17-/m0/s1
InChIKeyPRUZALDZCYGOSW-KRWDZBQOSA-N
MW381.39 g/mol
LogP2.01
Rot. Bonds7

About 3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid

3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid (PubChem CID 177375477) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid
PubChem CID177375477
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C20H19N3O5/c24-14-7-5-13(6-8-14)22-20(28)17(23-18(25)10-19(26)27)9-12-11-21-16-4-2-1-3-15(12)16/h1-8,11,17,21,24H,9-10H2,(H,22,28)(H,23,25)(H,26,27)/t17-/m0/s1
InChIKeyPRUZALDZCYGOSW-KRWDZBQOSA-N
XLogP2.01
TPSA131.52 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid with MolForge

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Related Compounds

N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 110286559
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)-N-naphthalen-2-ylpropanamide
CID 7022352
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-pyridin-4-ylpropanamide
CID 72703895
ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 40830371
benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 2213469
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 2213502
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18492190
2-acetamido-N-(3,5-dimethylphenyl)-3-(1H-indol-3-yl)propanamide
CID 51163813
2-acetamido-N-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)propanamide
CID 19818816
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-acetamido-N-(4-acetamido-3-methylphenyl)-3-(1H-indol-3-yl)propanamide
CID 46421755

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid (CID 177375477) is 3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid is O=C(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of 3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid?
The InChIKey is PRUZALDZCYGOSW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N3O5/c24-14-7-5-13(6-8-14)22-20(28)17(23-18(25)10-19(26)27)9-12-11-21-16-4-2-1-3-15(12)16/h1-8,11,17,21,24H,9-10H2,(H,22,28)(H,23,25)(H,26,27)/t17-/m0/s1.
What are the key properties of 3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid?
3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid has a molecular weight of 381.39 g/mol, XLogP of 2.01, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 177375477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).