(4S)-4-amino-5-(2-methylprop-2-enoylamino)-5-oxopentanoic acid

C9H14N2O4 — CID 87666248

IUPAC(4S)-4-amino-5-(2-methylprop-2-enoylamino)-5-oxopentanoic acid
SMILESC=C(C)C(=O)NC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C9H14N2O4/c1-5(2)8(14)11-9(15)6(10)3-4-7(12)13/h6H,1,3-4,10H2,2H3,(H,12,13)(H,11,14,15)/t6-/m0/s1
InChIKeyQGWXWTIWWBPWDM-LURJTMIESA-N
MW214.22 g/mol
LogP-0.60
Rot. Bonds5

About (4S)-4-amino-5-(2-methylprop-2-enoylamino)-5-oxopentanoic acid

(4S)-4-amino-5-(2-methylprop-2-enoylamino)-5-oxopentanoic acid (PubChem CID 87666248) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is (4S)-4-amino-5-(2-methylprop-2-enoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-(2-methylprop-2-enoylamino)-5-oxopentanoic acid
PubChem CID87666248
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name(4S)-4-amino-5-(2-methylprop-2-enoylamino)-5-oxopentanoic acid
SMILESC=C(C)C(=O)NC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C9H14N2O4/c1-5(2)8(14)11-9(15)6(10)3-4-7(12)13/h6H,1,3-4,10H2,2H3,(H,12,13)(H,11,14,15)/t6-/m0/s1
InChIKeyQGWXWTIWWBPWDM-LURJTMIESA-N
XLogP-0.60
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(l-gamma-Glutamyl-l-alpha-aminobutyrylamino)ethylacrylamide
CID 138404228
(2S)-5-amino-2-(2-methylprop-2-enoylamino)-5-oxopentanoic acid
CID 15540140
5-Amino-2-(2-methylprop-2-enoylamino)-5-oxopentanoic acid
CID 18798167
(4S)-4-amino-5-oxo-5-(propanoylamino)pentanoic acid
CID 54238901
4-Amino-5-(2-methylprop-2-enylamino)-5-oxopentanoic acid
CID 87666245
(2S)-2-amino-5-oxo-5-(prop-2-enoylamino)pentanoic acid
CID 88101981
2-Amino-5-(2-methylprop-2-enoylamino)-5-oxopentanoic acid
CID 88259952
2-Amino-5-oxo-5-(prop-2-enoylamino)pentanoic acid
CID 88261118
5-Amino-2-[2-(2-methylprop-2-enoylamino)ethylamino]-5-oxopentanoic acid
CID 90302702
(2S)-2-amino-5-[2-(2-methylprop-2-enoylamino)ethylamino]-5-oxopentanoic acid
CID 101874164
2-Amino-5-[2-(2-methylprop-2-enoylamino)ethylamino]-5-oxopentanoic acid
CID 134345995
(4S)-5-amino-5-oxo-4-(prop-2-enoylamino)pentanoic acid
CID 141442454

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-(2-methylprop-2-enoylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-(2-methylprop-2-enoylamino)-5-oxopentanoic acid (CID 87666248) is (4S)-4-amino-5-(2-methylprop-2-enoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-(2-methylprop-2-enoylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-(2-methylprop-2-enoylamino)-5-oxopentanoic acid is C=C(C)C(=O)NC(=O)[C@@H](N)CCC(=O)O.
What is the InChIKey of (4S)-4-amino-5-(2-methylprop-2-enoylamino)-5-oxopentanoic acid?
The InChIKey is QGWXWTIWWBPWDM-LURJTMIESA-N. The full InChI is InChI=1S/C9H14N2O4/c1-5(2)8(14)11-9(15)6(10)3-4-7(12)13/h6H,1,3-4,10H2,2H3,(H,12,13)(H,11,14,15)/t6-/m0/s1.
What are the key properties of (4S)-4-amino-5-(2-methylprop-2-enoylamino)-5-oxopentanoic acid?
(4S)-4-amino-5-(2-methylprop-2-enoylamino)-5-oxopentanoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-(2-methylprop-2-enoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 87666248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).