(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine

C21H40N2O5 — CID 86637011

IUPAC(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.O=CN(C[C@@H](CC1CCCC1)C(=O)O)OC1CCCCO1
InChIInChI=1S/C15H25NO5.C6H15N/c17-11-16(21-14-7-3-4-8-20-14)10-13(15(18)19)9-12-5-1-2-6-12;1-5(2)7-6(3)4/h11-14H,1-10H2,(H,18,19);5-7H,1-4H3/t13-,14?;/m1./s1
InChIKeyIETCTZDYCQJBEX-JRLNIEDVSA-N
MW400.56 g/mol
LogP3.58
Rot. Bonds10

About (2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine

(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine (PubChem CID 86637011) has the molecular formula C21H40N2O5 and a molecular weight of 400.56 g/mol. Its IUPAC name is (2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine
PubChem CID86637011
Molecular FormulaC21H40N2O5
Molecular Weight400.56 g/mol
Exact Mass400.29
IUPAC Name(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.O=CN(C[C@@H](CC1CCCC1)C(=O)O)OC1CCCCO1
InChIInChI=1S/C15H25NO5.C6H15N/c17-11-16(21-14-7-3-4-8-20-14)10-13(15(18)19)9-12-5-1-2-6-12;1-5(2)7-6(3)4/h11-14H,1-10H2,(H,18,19);5-7H,1-4H3/t13-,14?;/m1./s1
InChIKeyIETCTZDYCQJBEX-JRLNIEDVSA-N
XLogP3.58
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-N-pyrimidin-2-ylpyrazolidine-3-carboxamide
CID 86706361
2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid
CID 21256844
N-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(cyclohexylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide
CID 76652351
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-1-phenylmethoxycarbonylpyrazolidine-3-carboxylic acid
CID 131732108
(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoic acid
CID 10926746
N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide
CID 87210040
N-[(2S)-3-[2-[6-[(2-amino-1,3-thiazol-4-yl)methyl-methylamino]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide
CID 87210172
2-(oxan-2-yloxy)propanoic acid
CID 542280
4-methyl-2-[1-(oxan-2-yloxyamino)ethyl]pentanoic acid
CID 21256832
(2R)-5-(4-chlorophenyl)-2-[(1S)-1-[formyl(oxan-2-yloxy)amino]ethyl]pentanoic acid
CID 57316317
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
2-[2-(oxan-2-yloxy)ethylsulfanyl]propanoic acid
CID 61369660

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine?
The IUPAC name of (2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine (CID 86637011) is (2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for (2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine?
The canonical SMILES for (2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine is CC(C)NC(C)C.O=CN(C[C@@H](CC1CCCC1)C(=O)O)OC1CCCCO1.
What is the InChIKey of (2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine?
The InChIKey is IETCTZDYCQJBEX-JRLNIEDVSA-N. The full InChI is InChI=1S/C15H25NO5.C6H15N/c17-11-16(21-14-7-3-4-8-20-14)10-13(15(18)19)9-12-5-1-2-6-12;1-5(2)7-6(3)4/h11-14H,1-10H2,(H,18,19);5-7H,1-4H3/t13-,14?;/m1./s1.
What are the key properties of (2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine?
(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine has a molecular weight of 400.56 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 86637011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).