(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C20H22N2O5 — CID 10690521

IUPAC(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCc1ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H22N2O5/c1-14-7-9-16(10-8-14)21-19(25)17(11-12-18(23)24)22-20(26)27-13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,21,25)(H,22,26)(H,23,24)/t17-/m0/s1
InChIKeyPIKQIKBPZNKHNL-KRWDZBQOSA-N
MW370.41 g/mol
LogP3.09
Rot. Bonds8

About (4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 10690521) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID10690521
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCc1ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H22N2O5/c1-14-7-9-16(10-8-14)21-19(25)17(11-12-18(23)24)22-20(26)27-13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,21,25)(H,22,26)(H,23,24)/t17-/m0/s1
InChIKeyPIKQIKBPZNKHNL-KRWDZBQOSA-N
XLogP3.09
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
benzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate
CID 7232268
benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 126615842
5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 146629659
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 146629247
benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505
3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid
CID 121329551
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 2213502
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
benzyl N-[1-(3,5-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 14440813

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 10690521) is (4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is Cc1ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of (4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is PIKQIKBPZNKHNL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-14-7-9-16(10-8-14)21-19(25)17(11-12-18(23)24)22-20(26)27-13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,21,25)(H,22,26)(H,23,24)/t17-/m0/s1.
What are the key properties of (4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 370.41 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 10690521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).