(2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid

C13H17N3O4 — CID 61181145

IUPAC(2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17N3O4/c14-11(17)7-6-10(12(18)19)16-13(20)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,17)(H,18,19)(H2,15,16,20)/t10-/m0/s1
InChIKeyBZAOKHUDPLJHHD-JTQLQIEISA-N
MW279.30 g/mol
LogP0.20
Rot. Bonds7

About (2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid

(2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid (PubChem CID 61181145) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid
PubChem CID61181145
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17N3O4/c14-11(17)7-6-10(12(18)19)16-13(20)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,17)(H,18,19)(H2,15,16,20)/t10-/m0/s1
InChIKeyBZAOKHUDPLJHHD-JTQLQIEISA-N
XLogP0.20
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676
CID 68604008
CID 68604008
(2S)-5-amino-2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-oxopentanoic acid
CID 63309082
(2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107831006
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
5-amino-5-oxo-2-(2-pyridin-4-ylethylcarbamoylamino)pentanoic acid
CID 61204807
(2R)-5-amino-5-oxo-2-(1,3-thiazol-4-ylmethylcarbamoylamino)pentanoic acid
CID 98583925
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
(2R)-5-amino-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-5-oxopentanoic acid
CID 106403428
(2R)-5-amino-2-(2-chloroprop-2-enylcarbamoylamino)-5-oxopentanoic acid
CID 107831097

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid (CID 61181145) is (2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)NCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid?
The InChIKey is BZAOKHUDPLJHHD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O4/c14-11(17)7-6-10(12(18)19)16-13(20)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,17)(H,18,19)(H2,15,16,20)/t10-/m0/s1.
What are the key properties of (2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid?
(2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.20, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 61181145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).