(3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid

C18H23N5O4 — CID 67112441

IUPAC(3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCc1ccccc1
InChIInChI=1S/C18H23N5O4/c19-14(9-16(24)25)17(26)23-15(8-13-10-20-11-22-13)18(27)21-7-6-12-4-2-1-3-5-12/h1-5,10-11,14-15H,6-9,19H2,(H,20,22)(H,21,27)(H,23,26)(H,24,25)/t14-,15-/m0/s1
InChIKeyHYYJFUQQQPAKBO-GJZGRUSLSA-N
MW373.41 g/mol
LogP-0.40
Rot. Bonds10

About (3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67112441) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid
PubChem CID67112441
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name(3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCc1ccccc1
InChIInChI=1S/C18H23N5O4/c19-14(9-16(24)25)17(26)23-15(8-13-10-20-11-22-13)18(27)21-7-6-12-4-2-1-3-5-12/h1-5,10-11,14-15H,6-9,19H2,(H,20,22)(H,21,27)(H,23,26)(H,24,25)/t14-,15-/m0/s1
InChIKeyHYYJFUQQQPAKBO-GJZGRUSLSA-N
XLogP-0.40
TPSA150.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251838
(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 22842642
3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246674
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454441
3-amino-4-[[1-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18249857
N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 54018973
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 19882267
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18248767
2-amino-3-(1H-imidazol-5-yl)-N-(3-phenylpropyl)propanamide
CID 156533932
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22705772
(3S)-3-amino-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 71163498
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 18247865

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid (CID 67112441) is (3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCc1ccccc1.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is HYYJFUQQQPAKBO-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H23N5O4/c19-14(9-16(24)25)17(26)23-15(8-13-10-20-11-22-13)18(27)21-7-6-12-4-2-1-3-5-12/h1-5,10-11,14-15H,6-9,19H2,(H,20,22)(H,21,27)(H,23,26)(H,24,25)/t14-,15-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 373.41 g/mol, XLogP of -0.40, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67112441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).