(2S)-2-amino-5-[[(2S)-2-aminobutanoyl]-[2-(prop-2-enoylamino)ethyl]amino]-5-oxopentanoic acid

C14H24N4O5 — CID 138404227

IUPAC(2S)-2-amino-5-[[(2S)-2-aminobutanoyl]-[2-(prop-2-enoylamino)ethyl]amino]-5-oxopentanoic acid
SMILESC=CC(=O)NCCN(C(=O)CC[C@H](N)C(=O)O)C(=O)[C@@H](N)CC
InChIInChI=1S/C14H24N4O5/c1-3-9(15)13(21)18(8-7-17-11(19)4-2)12(20)6-5-10(16)14(22)23/h4,9-10H,2-3,5-8,15-16H2,1H3,(H,17,19)(H,22,23)/t9-,10-/m0/s1
InChIKeyPBXQPJKLKDNJCQ-UWVGGRQHSA-N
MW328.37 g/mol
LogP-1.43
Rot. Bonds10

About (2S)-2-amino-5-[[(2S)-2-aminobutanoyl]-[2-(prop-2-enoylamino)ethyl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2S)-2-aminobutanoyl]-[2-(prop-2-enoylamino)ethyl]amino]-5-oxopentanoic acid (PubChem CID 138404227) has the molecular formula C14H24N4O5 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2S)-2-aminobutanoyl]-[2-(prop-2-enoylamino)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2S)-2-aminobutanoyl]-[2-(prop-2-enoylamino)ethyl]amino]-5-oxopentanoic acid
PubChem CID138404227
Molecular FormulaC14H24N4O5
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Name(2S)-2-amino-5-[[(2S)-2-aminobutanoyl]-[2-(prop-2-enoylamino)ethyl]amino]-5-oxopentanoic acid
SMILESC=CC(=O)NCCN(C(=O)CC[C@H](N)C(=O)O)C(=O)[C@@H](N)CC
InChIInChI=1S/C14H24N4O5/c1-3-9(15)13(21)18(8-7-17-11(19)4-2)12(20)6-5-10(16)14(22)23/h4,9-10H,2-3,5-8,15-16H2,1H3,(H,17,19)(H,22,23)/t9-,10-/m0/s1
InChIKeyPBXQPJKLKDNJCQ-UWVGGRQHSA-N
XLogP-1.43
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-5-[[(2S)-2-aminobutanoyl]-[2-(prop-2-enoylamino)ethyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-5-amino-5-oxo-2-(prop-2-enoylamino)pentanoic acid
CID 28170985
DOTA-GA-maleimide
CID 138376278
3-Maleimidopropionyl-l-alanyl-d-isoglutamine
CID 129700786
2-(l-gamma-Glutamylamino)ethyl acrylamide
CID 138404197
2-(l-gamma-Glutamyl-l-alpha-aminobutyrylamino)ethylacrylamide
CID 138404228
2-Amino-5-(prop-2-enoylamino)pentanoic acid
CID 10197981
(2S)-2-amino-5-(prop-2-enoylamino)pentanoic acid
CID 11654969
(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(Z)-but-2-enedioic acid
CID 17754654
(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(E)-but-2-enedioic acid
CID 17754655
5-Amino-5-oxo-2-(prop-2-enoylamino)pentanoic acid
CID 18798166
2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium
CID 22804812
(2S)-2,5-bis(prop-2-enoylamino)pentanoic acid
CID 53734428

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2S)-2-aminobutanoyl]-[2-(prop-2-enoylamino)ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2S)-2-aminobutanoyl]-[2-(prop-2-enoylamino)ethyl]amino]-5-oxopentanoic acid (CID 138404227) is (2S)-2-amino-5-[[(2S)-2-aminobutanoyl]-[2-(prop-2-enoylamino)ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2S)-2-aminobutanoyl]-[2-(prop-2-enoylamino)ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2S)-2-aminobutanoyl]-[2-(prop-2-enoylamino)ethyl]amino]-5-oxopentanoic acid is C=CC(=O)NCCN(C(=O)CC[C@H](N)C(=O)O)C(=O)[C@@H](N)CC.
What is the InChIKey of (2S)-2-amino-5-[[(2S)-2-aminobutanoyl]-[2-(prop-2-enoylamino)ethyl]amino]-5-oxopentanoic acid?
The InChIKey is PBXQPJKLKDNJCQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H24N4O5/c1-3-9(15)13(21)18(8-7-17-11(19)4-2)12(20)6-5-10(16)14(22)23/h4,9-10H,2-3,5-8,15-16H2,1H3,(H,17,19)(H,22,23)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2S)-2-aminobutanoyl]-[2-(prop-2-enoylamino)ethyl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2S)-2-aminobutanoyl]-[2-(prop-2-enoylamino)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 328.37 g/mol, XLogP of -1.43, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2S)-2-aminobutanoyl]-[2-(prop-2-enoylamino)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 138404227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).