(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid

C10H17N3O4 — CID 87118833

IUPAC(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
SMILESC=CCNC(=O)[C@@H](C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C10H17N3O4/c1-3-4-12-9(16)6(2)13-10(17)7(11)5-8(14)15/h3,6-7H,1,4-5,11H2,2H3,(H,12,16)(H,13,17)(H,14,15)/t6-,7+/m1/s1
InChIKeyNABYEZIEPVTZNO-RQJHMYQMSA-N
MW243.26 g/mol
LogP-1.40
Rot. Bonds7

About (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid

(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid (PubChem CID 87118833) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
PubChem CID87118833
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
SMILESC=CCNC(=O)[C@@H](C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C10H17N3O4/c1-3-4-12-9(16)6(2)13-10(17)7(11)5-8(14)15/h3,6-7H,1,4-5,11H2,2H3,(H,12,16)(H,13,17)(H,14,15)/t6-,7+/m1/s1
InChIKeyNABYEZIEPVTZNO-RQJHMYQMSA-N
XLogP-1.40
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Ala-Asp-Gly
CID 13891595
(3S)-3-acetamido-4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 44271474
(S)-3-Amino-N-((S)-1-carbamoyl-ethyl)-succinamic acid
CID 44398529
N,N,N~2~-Triethyl-alpha-asparagine
CID 206736
(3S)-3-carbamoyl-3-acetamidopropanoic acid
CID 7019845
(3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid
CID 11858072
(3R)-3-amino-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoic acid
CID 44369379
(3R)-3-amino-4-oxo-4-[[(2S)-pentan-2-yl]amino]butanoic acid
CID 44369386
(3R)-3-amino-4-[[(2S)-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 44369650
(3S)-3-amino-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoic acid
CID 44383282
(3S)-3-acetamido-4-[[(1S)-1-carboxypropyl]amino]-4-oxobutanoic acid
CID 57394081
(3S)-3-amino-4-oxo-4-[[(2R)-pentan-2-yl]amino]butanoic acid
CID 70683061

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid (CID 87118833) is (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid is C=CCNC(=O)[C@@H](C)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
The InChIKey is NABYEZIEPVTZNO-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-3-4-12-9(16)6(2)13-10(17)7(11)5-8(14)15/h3,6-7H,1,4-5,11H2,2H3,(H,12,16)(H,13,17)(H,14,15)/t6-,7+/m1/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid has a molecular weight of 243.26 g/mol, XLogP of -1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid is sourced from PubChem (CID 87118833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).