(2S)-5-(carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid

C9H15N3O4 — CID 54453180

IUPAC(2S)-5-(carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C9H15N3O4/c1-2-7(13)12-6(8(14)15)4-3-5-11-9(10)16/h2,6H,1,3-5H2,(H,12,13)(H,14,15)(H3,10,11,16)/t6-/m0/s1
InChIKeyWWIZPIUXXAEIOR-LURJTMIESA-N
MW229.24 g/mol
LogP-0.81
Rot. Bonds7

About (2S)-5-(carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid

(2S)-5-(carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid (PubChem CID 54453180) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid
PubChem CID54453180
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name(2S)-5-(carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C9H15N3O4/c1-2-7(13)12-6(8(14)15)4-3-5-11-9(10)16/h2,6H,1,3-5H2,(H,12,13)(H,14,15)(H3,10,11,16)/t6-/m0/s1
InChIKeyWWIZPIUXXAEIOR-LURJTMIESA-N
XLogP-0.81
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid?
The IUPAC name of (2S)-5-(carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid (CID 54453180) is (2S)-5-(carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid is C=CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid?
The InChIKey is WWIZPIUXXAEIOR-LURJTMIESA-N. The full InChI is InChI=1S/C9H15N3O4/c1-2-7(13)12-6(8(14)15)4-3-5-11-9(10)16/h2,6H,1,3-5H2,(H,12,13)(H,14,15)(H3,10,11,16)/t6-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid?
(2S)-5-(carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid has a molecular weight of 229.24 g/mol, XLogP of -0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid is sourced from PubChem (CID 54453180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).