(4R)-5-amino-4-[[(2S)-2-(dibenzylamino)propanoyl]amino]-5-oxopentanoic acid

C22H27N3O4 — CID 139751384

IUPAC(4R)-5-amino-4-[[(2S)-2-(dibenzylamino)propanoyl]amino]-5-oxopentanoic acid
SMILESC[C@@H](C(=O)N[C@H](CCC(=O)O)C(N)=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H27N3O4/c1-16(22(29)24-19(21(23)28)12-13-20(26)27)25(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3,(H2,23,28)(H,24,29)(H,26,27)/t16-,19+/m0/s1
InChIKeyPICRCNKAFZLPTP-QFBILLFUSA-N
MW397.48 g/mol
LogP1.91
Rot. Bonds11

About (4R)-5-amino-4-[[(2S)-2-(dibenzylamino)propanoyl]amino]-5-oxopentanoic acid

(4R)-5-amino-4-[[(2S)-2-(dibenzylamino)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 139751384) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (4R)-5-amino-4-[[(2S)-2-(dibenzylamino)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-amino-4-[[(2S)-2-(dibenzylamino)propanoyl]amino]-5-oxopentanoic acid
PubChem CID139751384
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(4R)-5-amino-4-[[(2S)-2-(dibenzylamino)propanoyl]amino]-5-oxopentanoic acid
SMILESC[C@@H](C(=O)N[C@H](CCC(=O)O)C(N)=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H27N3O4/c1-16(22(29)24-19(21(23)28)12-13-20(26)27)25(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3,(H2,23,28)(H,24,29)(H,26,27)/t16-,19+/m0/s1
InChIKeyPICRCNKAFZLPTP-QFBILLFUSA-N
XLogP1.91
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
5-[benzyl(methyl)amino]-4-methyl-5-oxopentanoic acid
CID 112516106
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid
CID 170732658
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid
CID 18223065
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(2S)-2-[[(1S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126702193
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10483007
(2R)-2-[2-[benzyl(methyl)amino]propanoylamino]propanoic acid
CID 119369701
(4S)-5-amino-4-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 67332902
2-acetamido-4-phenylbutanamide
CID 67451841

Frequently Asked Questions

What is the IUPAC name of (4R)-5-amino-4-[[(2S)-2-(dibenzylamino)propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4R)-5-amino-4-[[(2S)-2-(dibenzylamino)propanoyl]amino]-5-oxopentanoic acid (CID 139751384) is (4R)-5-amino-4-[[(2S)-2-(dibenzylamino)propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-amino-4-[[(2S)-2-(dibenzylamino)propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-amino-4-[[(2S)-2-(dibenzylamino)propanoyl]amino]-5-oxopentanoic acid is C[C@@H](C(=O)N[C@H](CCC(=O)O)C(N)=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (4R)-5-amino-4-[[(2S)-2-(dibenzylamino)propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is PICRCNKAFZLPTP-QFBILLFUSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-16(22(29)24-19(21(23)28)12-13-20(26)27)25(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3,(H2,23,28)(H,24,29)(H,26,27)/t16-,19+/m0/s1.
What are the key properties of (4R)-5-amino-4-[[(2S)-2-(dibenzylamino)propanoyl]amino]-5-oxopentanoic acid?
(4R)-5-amino-4-[[(2S)-2-(dibenzylamino)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 397.48 g/mol, XLogP of 1.91, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-amino-4-[[(2S)-2-(dibenzylamino)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 139751384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).