4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid

C8H15N3O4 — CID 43473366

IUPAC4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid
SMILESCC(NCCCC(=O)O)C(=O)NC(N)=O
InChIInChI=1S/C8H15N3O4/c1-5(7(14)11-8(9)15)10-4-2-3-6(12)13/h5,10H,2-4H2,1H3,(H,12,13)(H3,9,11,14,15)
InChIKeyNKCBZEFFBWMTMM-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.98
Rot. Bonds6

About 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid

4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid (PubChem CID 43473366) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid
PubChem CID43473366
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid
SMILESCC(NCCCC(=O)O)C(=O)NC(N)=O
InChIInChI=1S/C8H15N3O4/c1-5(7(14)11-8(9)15)10-4-2-3-6(12)13/h5,10H,2-4H2,1H3,(H,12,13)(H3,9,11,14,15)
InChIKeyNKCBZEFFBWMTMM-UHFFFAOYSA-N
XLogP-0.98
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
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 ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-carbamoyl-2-(3-hydroxypropylamino)propanamide
CID 43392786
ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60671920
N-carbamoyl-2-[3-(dimethylamino)propylamino]propanamide
CID 43086025
methyl 3-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]propanoate
CID 60672495
5-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]pentanoic acid
CID 103262467
4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid
CID 43473353
N-carbamoyl-2-[3-[methyl(propan-2-yl)amino]propylamino]propanamide
CID 106045951
4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanamide
CID 60865224
(4R)-5-(carbamoylamino)-4-methyl-5-oxopentanoic acid
CID 137467884
N-carbamoyl-2-[2-[di(propan-2-yl)amino]ethylamino]propanamide
CID 43086354
5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoic acid
CID 87941374
4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoic acid
CID 43473350

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid (CID 43473366) is 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid is CC(NCCCC(=O)O)C(=O)NC(N)=O.
What is the InChIKey of 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid?
The InChIKey is NKCBZEFFBWMTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4/c1-5(7(14)11-8(9)15)10-4-2-3-6(12)13/h5,10H,2-4H2,1H3,(H,12,13)(H3,9,11,14,15).
What are the key properties of 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid?
4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid has a molecular weight of 217.22 g/mol, XLogP of -0.98, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid is sourced from PubChem (CID 43473366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).