4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid

C12H24N2O3 — CID 43473353

IUPAC4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid
SMILESCCCC(C)NC(=O)C(C)NCCCC(=O)O
InChIInChI=1S/C12H24N2O3/c1-4-6-9(2)14-12(17)10(3)13-8-5-7-11(15)16/h9-10,13H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyPHZVOVXIRBFSLL-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.13
Rot. Bonds9

About 4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid

4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid (PubChem CID 43473353) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid
PubChem CID43473353
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid
SMILESCCCC(C)NC(=O)C(C)NCCCC(=O)O
InChIInChI=1S/C12H24N2O3/c1-4-6-9(2)14-12(17)10(3)13-8-5-7-11(15)16/h9-10,13H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyPHZVOVXIRBFSLL-UHFFFAOYSA-N
XLogP1.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylpentylamino)-N-pentan-2-ylpropanamide
CID 60745937
2-(3-butoxypropylamino)-N-pentan-2-ylpropanamide
CID 115577400
5-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]pentanoic acid
CID 103262467
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
6-[[1-(butylamino)-1-oxopropan-2-yl]amino]-4-methylhexanoic acid
CID 65287702
N-pentan-2-yl-2-(prop-2-enylamino)propanamide
CID 43113010
4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid
CID 43473366
2-[2-(diethylamino)ethylamino]-N-pentan-2-ylpropanamide
CID 43112761
2-[2-[di(propan-2-yl)amino]ethylamino]-N-pentan-2-ylpropanamide
CID 43113241
5-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 82845875
4-(2-methylpentanoylamino)butanoic acid
CID 43209777
2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-pentan-2-ylpropanamide
CID 43420332

Frequently Asked Questions

What is the IUPAC name of 4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid (CID 43473353) is 4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid is CCCC(C)NC(=O)C(C)NCCCC(=O)O.
What is the InChIKey of 4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid?
The InChIKey is PHZVOVXIRBFSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-4-6-9(2)14-12(17)10(3)13-8-5-7-11(15)16/h9-10,13H,4-8H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid?
4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid is sourced from PubChem (CID 43473353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).