(2S)-2-amino-5-oxo-5-[2-(prop-2-enoylamino)ethylamino]pentanoic acid

C10H17N3O4 — CID 138404197

IUPAC(2S)-2-amino-5-oxo-5-[2-(prop-2-enoylamino)ethylamino]pentanoic acid
SMILESC=CC(=O)NCCNC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C10H17N3O4/c1-2-8(14)12-5-6-13-9(15)4-3-7(11)10(16)17/h2,7H,1,3-6,11H2,(H,12,14)(H,13,15)(H,16,17)/t7-/m0/s1
InChIKeyBVSSRRSGYDOZHJ-ZETCQYMHSA-N
MW243.26 g/mol
LogP-1.40
Rot. Bonds8

About (2S)-2-amino-5-oxo-5-[2-(prop-2-enoylamino)ethylamino]pentanoic acid

(2S)-2-amino-5-oxo-5-[2-(prop-2-enoylamino)ethylamino]pentanoic acid (PubChem CID 138404197) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is (2S)-2-amino-5-oxo-5-[2-(prop-2-enoylamino)ethylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-oxo-5-[2-(prop-2-enoylamino)ethylamino]pentanoic acid
PubChem CID138404197
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name(2S)-2-amino-5-oxo-5-[2-(prop-2-enoylamino)ethylamino]pentanoic acid
SMILESC=CC(=O)NCCNC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C10H17N3O4/c1-2-8(14)12-5-6-13-9(15)4-3-7(11)10(16)17/h2,7H,1,3-6,11H2,(H,12,14)(H,13,15)(H,16,17)/t7-/m0/s1
InChIKeyBVSSRRSGYDOZHJ-ZETCQYMHSA-N
XLogP-1.40
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-amino-5-oxo-2-(prop-2-enoylamino)pentanoic acid
CID 28170985
(2S)-2-amino-5-oxo-5-[2-(5-oxo-1,2-oxazol-2-yl)ethylamino]pentanoic acid
CID 15167930
Pentanoic acid, 4-amino-5-((3-carboxypropyl)amino)-5-oxo-, (S)-
CID 6452332
Gamma-glutamyl-dehydroalanyl-glycine
CID 129844003
Allyl glutathione
CID 87925362
DOTA-GA-maleimide
CID 138376278
(2R)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid
CID 155426123
(2S)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid
CID 155426250
Sorboylglutamin
CID 13871740
H-DL-gGlu-DL-Cys-N(allyl)Gly-OH
CID 53900896
Crotonylglutathion
CID 129635451
Glutamyldehydroalanylglycine
CID 129849833

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-oxo-5-[2-(prop-2-enoylamino)ethylamino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-oxo-5-[2-(prop-2-enoylamino)ethylamino]pentanoic acid (CID 138404197) is (2S)-2-amino-5-oxo-5-[2-(prop-2-enoylamino)ethylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-oxo-5-[2-(prop-2-enoylamino)ethylamino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-oxo-5-[2-(prop-2-enoylamino)ethylamino]pentanoic acid is C=CC(=O)NCCNC(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-oxo-5-[2-(prop-2-enoylamino)ethylamino]pentanoic acid?
The InChIKey is BVSSRRSGYDOZHJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-2-8(14)12-5-6-13-9(15)4-3-7(11)10(16)17/h2,7H,1,3-6,11H2,(H,12,14)(H,13,15)(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-5-oxo-5-[2-(prop-2-enoylamino)ethylamino]pentanoic acid?
(2S)-2-amino-5-oxo-5-[2-(prop-2-enoylamino)ethylamino]pentanoic acid has a molecular weight of 243.26 g/mol, XLogP of -1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-oxo-5-[2-(prop-2-enoylamino)ethylamino]pentanoic acid is sourced from PubChem (CID 138404197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).