4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide

C18H18N4O2 — CID 22691575

IUPAC4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H18N4O2/c19-15(9-12-10-21-16-4-2-1-3-14(12)16)18(24)22-13-7-5-11(6-8-13)17(20)23/h1-8,10,15,21H,9,19H2,(H2,20,23)(H,22,24)/t15-/m0/s1
InChIKeyZSWDOGUZAOGNCN-HNNXBMFYSA-N
MW322.37 g/mol
LogP1.78
Rot. Bonds5

About 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide

4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide (PubChem CID 22691575) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide
PubChem CID22691575
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H18N4O2/c19-15(9-12-10-21-16-4-2-1-3-14(12)16)18(24)22-13-7-5-11(6-8-13)17(20)23/h1-8,10,15,21H,9,19H2,(H2,20,23)(H,22,24)/t15-/m0/s1
InChIKeyZSWDOGUZAOGNCN-HNNXBMFYSA-N
XLogP1.78
TPSA114.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(1H-indol-3-yl)-N-pyridin-3-ylpropanamide
CID 76892447
3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid
CID 70228948
(2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide
CID 59055370
2-amino-N-carbamoyl-3-(1H-indol-3-yl)propanamide
CID 114350832
(2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide
CID 131941131
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methoxyphenyl)propanamide
CID 22691562
(2S)-2-amino-N-(2,6-dichlorophenyl)-3-(1H-indol-3-yl)propanamide
CID 22691619
(2S)-2-amino-3-(1H-indol-3-yl)-N-(1,2,4-triazin-3-yl)propanamide
CID 104919505
2-amino-N-(1H-imidazol-2-yl)-3-(1H-indol-3-yl)propanamide
CID 76999319
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
2-amino-3-(1H-indol-3-yl)-N-(2-methyltetrazol-5-yl)propanamide
CID 114350844
2-amino-3-(1H-indol-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 43841967

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide (CID 22691575) is 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide is NC(=O)c1ccc(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide?
The InChIKey is ZSWDOGUZAOGNCN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N4O2/c19-15(9-12-10-21-16-4-2-1-3-14(12)16)18(24)22-13-7-5-11(6-8-13)17(20)23/h1-8,10,15,21H,9,19H2,(H2,20,23)(H,22,24)/t15-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide?
4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide has a molecular weight of 322.37 g/mol, XLogP of 1.78, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide is sourced from PubChem (CID 22691575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).