(2S)-2-acetamido-5-(carbamoylamino)pentanoic acid

C8H15N3O4 — CID 656979

IUPAC(2S)-2-acetamido-5-(carbamoylamino)pentanoic acid
SMILESCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1
InChIKeyWMQMIOYQXNRROC-LURJTMIESA-N
MW217.22 g/mol
LogP-0.98
Rot. Bonds6

About (2S)-2-acetamido-5-(carbamoylamino)pentanoic acid

(2S)-2-acetamido-5-(carbamoylamino)pentanoic acid (PubChem CID 656979) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is (2S)-2-acetamido-5-(carbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-5-(carbamoylamino)pentanoic acid
PubChem CID656979
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name(2S)-2-acetamido-5-(carbamoylamino)pentanoic acid
SMILESCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1
InChIKeyWMQMIOYQXNRROC-LURJTMIESA-N
XLogP-0.98
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-5-(carbamoylamino)pentanoic acid?
The IUPAC name of (2S)-2-acetamido-5-(carbamoylamino)pentanoic acid (CID 656979) is (2S)-2-acetamido-5-(carbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-acetamido-5-(carbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-2-acetamido-5-(carbamoylamino)pentanoic acid is CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-5-(carbamoylamino)pentanoic acid?
The InChIKey is WMQMIOYQXNRROC-LURJTMIESA-N. The full InChI is InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1.
What are the key properties of (2S)-2-acetamido-5-(carbamoylamino)pentanoic acid?
(2S)-2-acetamido-5-(carbamoylamino)pentanoic acid has a molecular weight of 217.22 g/mol, XLogP of -0.98, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-5-(carbamoylamino)pentanoic acid is sourced from PubChem (CID 656979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).