(2R)-4,4-dimethyl-2-[3-(4-methylpentylamino)-3-oxopropyl]pentanoic acid

C16H31NO3 — CID 167701005

IUPAC(2R)-4,4-dimethyl-2-[3-(4-methylpentylamino)-3-oxopropyl]pentanoic acid
SMILESCC(C)CCCNC(=O)CC[C@H](CC(C)(C)C)C(=O)O
InChIInChI=1S/C16H31NO3/c1-12(2)7-6-10-17-14(18)9-8-13(15(19)20)11-16(3,4)5/h12-13H,6-11H2,1-5H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyLADLZIRGPSGQCP-CYBMUJFWSA-N
MW285.43 g/mol
LogP3.46
Rot. Bonds9

About (2R)-4,4-dimethyl-2-[3-(4-methylpentylamino)-3-oxopropyl]pentanoic acid

(2R)-4,4-dimethyl-2-[3-(4-methylpentylamino)-3-oxopropyl]pentanoic acid (PubChem CID 167701005) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is (2R)-4,4-dimethyl-2-[3-(4-methylpentylamino)-3-oxopropyl]pentanoic acid.

Molecular Properties

Compound Name(2R)-4,4-dimethyl-2-[3-(4-methylpentylamino)-3-oxopropyl]pentanoic acid
PubChem CID167701005
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name(2R)-4,4-dimethyl-2-[3-(4-methylpentylamino)-3-oxopropyl]pentanoic acid
SMILESCC(C)CCCNC(=O)CC[C@H](CC(C)(C)C)C(=O)O
InChIInChI=1S/C16H31NO3/c1-12(2)7-6-10-17-14(18)9-8-13(15(19)20)11-16(3,4)5/h12-13H,6-11H2,1-5H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyLADLZIRGPSGQCP-CYBMUJFWSA-N
XLogP3.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(tert-butylamino)-N-(4-methylpentyl)propanamide
CID 61044511
2-(aminomethyl)-4,4-dimethyl-N-(4-methylpentyl)pentanamide
CID 107471697
2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid
CID 115181137
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
N-(4-methylpentyl)propanamide
CID 54140551
N-(4-bromopentyl)-4-methylpentanamide
CID 106131429
4,4-dimethyl-N-(3-methylbutyl)pentanamide
CID 135139773
4,4-dimethyl-2-[[3-(propan-2-ylamino)propanoylamino]methyl]pentanoic acid
CID 107475566
4-methyl-N-[3-[[3-[[3-[5-[3-[3-[3-(4-methylpentanoylamino)propanoylamino]propanoylamino]propanoylamino]pentylamino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]pentanamide
CID 59046039
N,N'-bis(3-methylbutyl)hexanediamide
CID 5045138
4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid
CID 107474192
2,7-bis(11-methyldodecyl)octanedioic acid
CID 175152191

Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-dimethyl-2-[3-(4-methylpentylamino)-3-oxopropyl]pentanoic acid?
The IUPAC name of (2R)-4,4-dimethyl-2-[3-(4-methylpentylamino)-3-oxopropyl]pentanoic acid (CID 167701005) is (2R)-4,4-dimethyl-2-[3-(4-methylpentylamino)-3-oxopropyl]pentanoic acid.
What is the SMILES notation for (2R)-4,4-dimethyl-2-[3-(4-methylpentylamino)-3-oxopropyl]pentanoic acid?
The canonical SMILES for (2R)-4,4-dimethyl-2-[3-(4-methylpentylamino)-3-oxopropyl]pentanoic acid is CC(C)CCCNC(=O)CC[C@H](CC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-4,4-dimethyl-2-[3-(4-methylpentylamino)-3-oxopropyl]pentanoic acid?
The InChIKey is LADLZIRGPSGQCP-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H31NO3/c1-12(2)7-6-10-17-14(18)9-8-13(15(19)20)11-16(3,4)5/h12-13H,6-11H2,1-5H3,(H,17,18)(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-4,4-dimethyl-2-[3-(4-methylpentylamino)-3-oxopropyl]pentanoic acid?
(2R)-4,4-dimethyl-2-[3-(4-methylpentylamino)-3-oxopropyl]pentanoic acid has a molecular weight of 285.43 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-dimethyl-2-[3-(4-methylpentylamino)-3-oxopropyl]pentanoic acid is sourced from PubChem (CID 167701005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).