(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid

C23H25N3O6 — CID 13456389

IUPAC(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESC[C@H](N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C23H25N3O6/c1-15(24-18(21(28)29)12-16-8-4-2-5-9-16)20(27)26-19(22(30)31)14-25(23(26)32)13-17-10-6-3-7-11-17/h2-11,15,18-19,24H,12-14H2,1H3,(H,28,29)(H,30,31)/t15-,18-,19-/m0/s1
InChIKeyCKJXIEFPECQCPK-SNRMKQJTSA-N
MW439.47 g/mol
LogP1.58
Rot. Bonds9

About (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid

(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 13456389) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
PubChem CID13456389
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESC[C@H](N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C23H25N3O6/c1-15(24-18(21(28)29)12-16-8-4-2-5-9-16)20(27)26-19(22(30)31)14-25(23(26)32)13-17-10-6-3-7-11-17/h2-11,15,18-19,24H,12-14H2,1H3,(H,28,29)(H,30,31)/t15-,18-,19-/m0/s1
InChIKeyCKJXIEFPECQCPK-SNRMKQJTSA-N
XLogP1.58
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1-benzyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propanoyl]imidazolidine-4-carboxylic acid
CID 56618154
(4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
CID 56636605
(4S)-3-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 13456357
benzyl (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate
CID 131714186
(4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid
CID 13054006
(3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 13322094
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 58153755
(2S)-1-[(2S)-2-[(1-carboxy-2-phenylethyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67852421
3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 158702846
2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-phenylpropanoic acid
CID 70044514
1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid
CID 20748871

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid (CID 13456389) is (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid is C[C@H](N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is CKJXIEFPECQCPK-SNRMKQJTSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-15(24-18(21(28)29)12-16-8-4-2-5-9-16)20(27)26-19(22(30)31)14-25(23(26)32)13-17-10-6-3-7-11-17/h2-11,15,18-19,24H,12-14H2,1H3,(H,28,29)(H,30,31)/t15-,18-,19-/m0/s1.
What are the key properties of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 439.47 g/mol, XLogP of 1.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 13456389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).