2-[[2-(carbamoylamino)-3-methylpentanoyl]-prop-2-enylamino]acetic acid

C12H21N3O4 — CID 79263277

IUPAC2-[[2-(carbamoylamino)-3-methylpentanoyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C(NC(N)=O)C(C)CC
InChIInChI=1S/C12H21N3O4/c1-4-6-15(7-9(16)17)11(18)10(8(3)5-2)14-12(13)19/h4,8,10H,1,5-7H2,2-3H3,(H,16,17)(H3,13,14,19)
InChIKeyQDQLYNIITNKFRH-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.17
Rot. Bonds8

About 2-[[2-(carbamoylamino)-3-methylpentanoyl]-prop-2-enylamino]acetic acid

2-[[2-(carbamoylamino)-3-methylpentanoyl]-prop-2-enylamino]acetic acid (PubChem CID 79263277) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[[2-(carbamoylamino)-3-methylpentanoyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(carbamoylamino)-3-methylpentanoyl]-prop-2-enylamino]acetic acid
PubChem CID79263277
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name2-[[2-(carbamoylamino)-3-methylpentanoyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C(NC(N)=O)C(C)CC
InChIInChI=1S/C12H21N3O4/c1-4-6-15(7-9(16)17)11(18)10(8(3)5-2)14-12(13)19/h4,8,10H,1,5-7H2,2-3H3,(H,16,17)(H3,13,14,19)
InChIKeyQDQLYNIITNKFRH-UHFFFAOYSA-N
XLogP0.17
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S,3S)-2-amino-3-methylpentanoyl]-prop-2-enylamino]acetic acid
CID 79263366
2-[tert-butyl-[2-(carbamoylamino)-3-methylpentanoyl]amino]acetic acid
CID 79266303
2-[2-ethylbutanoyl(prop-2-enyl)amino]acetic acid
CID 79265150
2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276797
3-[[2-(carbamoylamino)-3-methylpentanoyl]-methylamino]propanoic acid
CID 60989657
2-[pentan-3-ylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79276869
2-[[2-(carbamoylamino)-3-methylpentanoyl]-methylamino]propanoic acid
CID 55096778
2-[[(2R)-2-amino-4-methylpentanoyl]-prop-2-enylamino]acetic acid
CID 104903696
2-[[2-(aminomethyl)-3-methylbutanoyl]-prop-2-enylamino]acetic acid
CID 79263608
2-[[(2S)-2-aminopentanoyl]-prop-2-enylamino]acetic acid
CID 107570062
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-prop-2-enylamino]acetic acid
CID 103930166
2-[2-methylpropoxycarbonyl(prop-2-enyl)amino]acetic acid
CID 79263335

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carbamoylamino)-3-methylpentanoyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[2-(carbamoylamino)-3-methylpentanoyl]-prop-2-enylamino]acetic acid (CID 79263277) is 2-[[2-(carbamoylamino)-3-methylpentanoyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[2-(carbamoylamino)-3-methylpentanoyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[2-(carbamoylamino)-3-methylpentanoyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)C(NC(N)=O)C(C)CC.
What is the InChIKey of 2-[[2-(carbamoylamino)-3-methylpentanoyl]-prop-2-enylamino]acetic acid?
The InChIKey is QDQLYNIITNKFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-4-6-15(7-9(16)17)11(18)10(8(3)5-2)14-12(13)19/h4,8,10H,1,5-7H2,2-3H3,(H,16,17)(H3,13,14,19).
What are the key properties of 2-[[2-(carbamoylamino)-3-methylpentanoyl]-prop-2-enylamino]acetic acid?
2-[[2-(carbamoylamino)-3-methylpentanoyl]-prop-2-enylamino]acetic acid has a molecular weight of 271.32 g/mol, XLogP of 0.17, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carbamoylamino)-3-methylpentanoyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79263277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).