(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid

C20H24N2O4 — CID 18346614

IUPAC(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(N[C@@H](CCCNCc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C20H24N2O4/c23-19(24)18(12-7-13-21-14-16-8-3-1-4-9-16)22-20(25)26-15-17-10-5-2-6-11-17/h1-6,8-11,18,21H,7,12-15H2,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyCJXPEQSIYRHCKO-SFHVURJKSA-N
MW356.42 g/mol
LogP2.94
Rot. Bonds10

About (2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid

(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 18346614) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID18346614
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(N[C@@H](CCCNCc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C20H24N2O4/c23-19(24)18(12-7-13-21-14-16-8-3-1-4-9-16)22-20(25)26-15-17-10-5-2-6-11-17/h1-6,8-11,18,21H,7,12-15H2,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyCJXPEQSIYRHCKO-SFHVURJKSA-N
XLogP2.94
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91872599
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103690229
(2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid
CID 139581808
(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
CID 135375186

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 18346614) is (2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid is O=C(N[C@@H](CCCNCc1ccccc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is CJXPEQSIYRHCKO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N2O4/c23-19(24)18(12-7-13-21-14-16-8-3-1-4-9-16)22-20(25)26-15-17-10-5-2-6-11-17/h1-6,8-11,18,21H,7,12-15H2,(H,22,25)(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid?
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 356.42 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 18346614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).