3-[[(2S)-1-(diethylamino)-1-oxohexan-2-yl]carbamoylamino]butanoic acid

C15H29N3O4 — CID 59942341

IUPAC3-[[(2S)-1-(diethylamino)-1-oxohexan-2-yl]carbamoylamino]butanoic acid
SMILESCCCC[C@H](NC(=O)NC(C)CC(=O)O)C(=O)N(CC)CC
InChIInChI=1S/C15H29N3O4/c1-5-8-9-12(14(21)18(6-2)7-3)17-15(22)16-11(4)10-13(19)20/h11-12H,5-10H2,1-4H3,(H,19,20)(H2,16,17,22)/t11?,12-/m0/s1
InChIKeyFTONYDHXYKVPFM-KIYNQFGBSA-N
MW315.41 g/mol
LogP1.58
Rot. Bonds10

About 3-[[(2S)-1-(diethylamino)-1-oxohexan-2-yl]carbamoylamino]butanoic acid

3-[[(2S)-1-(diethylamino)-1-oxohexan-2-yl]carbamoylamino]butanoic acid (PubChem CID 59942341) has the molecular formula C15H29N3O4 and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-[[(2S)-1-(diethylamino)-1-oxohexan-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-(diethylamino)-1-oxohexan-2-yl]carbamoylamino]butanoic acid
PubChem CID59942341
Molecular FormulaC15H29N3O4
Molecular Weight315.41 g/mol
Exact Mass315.22
IUPAC Name3-[[(2S)-1-(diethylamino)-1-oxohexan-2-yl]carbamoylamino]butanoic acid
SMILESCCCC[C@H](NC(=O)NC(C)CC(=O)O)C(=O)N(CC)CC
InChIInChI=1S/C15H29N3O4/c1-5-8-9-12(14(21)18(6-2)7-3)17-15(22)16-11(4)10-13(19)20/h11-12H,5-10H2,1-4H3,(H,19,20)(H2,16,17,22)/t11?,12-/m0/s1
InChIKeyFTONYDHXYKVPFM-KIYNQFGBSA-N
XLogP1.58
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[(2S)-1-(diethylamino)-1-oxohexan-2-yl]carbamoylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-(diethylamino)-1-oxohexan-2-yl]carbamoylamino]butanoic acid?
The IUPAC name of 3-[[(2S)-1-(diethylamino)-1-oxohexan-2-yl]carbamoylamino]butanoic acid (CID 59942341) is 3-[[(2S)-1-(diethylamino)-1-oxohexan-2-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 3-[[(2S)-1-(diethylamino)-1-oxohexan-2-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 3-[[(2S)-1-(diethylamino)-1-oxohexan-2-yl]carbamoylamino]butanoic acid is CCCC[C@H](NC(=O)NC(C)CC(=O)O)C(=O)N(CC)CC.
What is the InChIKey of 3-[[(2S)-1-(diethylamino)-1-oxohexan-2-yl]carbamoylamino]butanoic acid?
The InChIKey is FTONYDHXYKVPFM-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H29N3O4/c1-5-8-9-12(14(21)18(6-2)7-3)17-15(22)16-11(4)10-13(19)20/h11-12H,5-10H2,1-4H3,(H,19,20)(H2,16,17,22)/t11?,12-/m0/s1.
What are the key properties of 3-[[(2S)-1-(diethylamino)-1-oxohexan-2-yl]carbamoylamino]butanoic acid?
3-[[(2S)-1-(diethylamino)-1-oxohexan-2-yl]carbamoylamino]butanoic acid has a molecular weight of 315.41 g/mol, XLogP of 1.58, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-(diethylamino)-1-oxohexan-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 59942341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).