(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid

C21H24N2O5 — CID 53360807

IUPAC(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H24N2O5/c24-19(25)12-11-18(20(26)22-14-13-16-7-3-1-4-8-16)23-21(27)28-15-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,22,26)(H,23,27)(H,24,25)/t18-/m0/s1
InChIKeyIJENACYQZUMHPH-SFHVURJKSA-N
MW384.43 g/mol
LogP2.51
Rot. Bonds10

About (4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid

(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 53360807) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID53360807
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H24N2O5/c24-19(25)12-11-18(20(26)22-14-13-16-7-3-1-4-8-16)23-21(27)28-15-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,22,26)(H,23,27)(H,24,25)/t18-/m0/s1
InChIKeyIJENACYQZUMHPH-SFHVURJKSA-N
XLogP2.51
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate
CID 54181079
5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 57314577
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
(3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54470992
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 67799851
(4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 54356074
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
CID 126343835
ethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 170561260

Frequently Asked Questions

What is the IUPAC name of (4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 53360807) is (4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid is O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1.
What is the InChIKey of (4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is IJENACYQZUMHPH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N2O5/c24-19(25)12-11-18(20(26)22-14-13-16-7-3-1-4-8-16)23-21(27)28-15-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,22,26)(H,23,27)(H,24,25)/t18-/m0/s1.
What are the key properties of (4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid?
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 384.43 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 53360807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).