3-(butoxycarbonylamino)-3-(cyclopropylcarbamoyl)-4-methylpentanoic acid

C15H26N2O5 — CID 142792197

IUPAC3-(butoxycarbonylamino)-3-(cyclopropylcarbamoyl)-4-methylpentanoic acid
SMILESCCCCOC(=O)NC(CC(=O)O)(C(=O)NC1CC1)C(C)C
InChIInChI=1S/C15H26N2O5/c1-4-5-8-22-14(21)17-15(10(2)3,9-12(18)19)13(20)16-11-6-7-11/h10-11H,4-9H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)
InChIKeyTWTGRMTYXHPHLM-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.66
Rot. Bonds9

About 3-(butoxycarbonylamino)-3-(cyclopropylcarbamoyl)-4-methylpentanoic acid

3-(butoxycarbonylamino)-3-(cyclopropylcarbamoyl)-4-methylpentanoic acid (PubChem CID 142792197) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-(butoxycarbonylamino)-3-(cyclopropylcarbamoyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name3-(butoxycarbonylamino)-3-(cyclopropylcarbamoyl)-4-methylpentanoic acid
PubChem CID142792197
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Name3-(butoxycarbonylamino)-3-(cyclopropylcarbamoyl)-4-methylpentanoic acid
SMILESCCCCOC(=O)NC(CC(=O)O)(C(=O)NC1CC1)C(C)C
InChIInChI=1S/C15H26N2O5/c1-4-5-8-22-14(21)17-15(10(2)3,9-12(18)19)13(20)16-11-6-7-11/h10-11H,4-9H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)
InChIKeyTWTGRMTYXHPHLM-UHFFFAOYSA-N
XLogP1.66
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(butoxycarbonylamino)butanedioic acid
CID 21313448
butyl N-(4-formylcyclohexyl)carbamate
CID 87266632
2-(butoxycarbonylamino)-2-propylpentanoic acid
CID 87963773
(2S,4S)-2-(butoxycarbonylamino)-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoic acid
CID 70065877
3-butoxycarbonyl-3,4-dimethylpentanoic acid
CID 126712682
[4-(propoxycarbonylamino)cyclohexyl]carbamic acid
CID 139823141
(2S)-2-amino-N-cyclopropyl-2-hydroxyhexanamide
CID 69258159
octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119
butyl 4-(2,2-dimethylpropanoylamino)piperidine-1-carboxylate
CID 108563148
butyl N-(3-hydroxycyclobutyl)carbamate
CID 90731053
N-cyclopropyl-2-ethyl-2,3-dimethylbutanamide
CID 134493678

Frequently Asked Questions

What is the IUPAC name of 3-(butoxycarbonylamino)-3-(cyclopropylcarbamoyl)-4-methylpentanoic acid?
The IUPAC name of 3-(butoxycarbonylamino)-3-(cyclopropylcarbamoyl)-4-methylpentanoic acid (CID 142792197) is 3-(butoxycarbonylamino)-3-(cyclopropylcarbamoyl)-4-methylpentanoic acid.
What is the SMILES notation for 3-(butoxycarbonylamino)-3-(cyclopropylcarbamoyl)-4-methylpentanoic acid?
The canonical SMILES for 3-(butoxycarbonylamino)-3-(cyclopropylcarbamoyl)-4-methylpentanoic acid is CCCCOC(=O)NC(CC(=O)O)(C(=O)NC1CC1)C(C)C.
What is the InChIKey of 3-(butoxycarbonylamino)-3-(cyclopropylcarbamoyl)-4-methylpentanoic acid?
The InChIKey is TWTGRMTYXHPHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-4-5-8-22-14(21)17-15(10(2)3,9-12(18)19)13(20)16-11-6-7-11/h10-11H,4-9H2,1-3H3,(H,16,20)(H,17,21)(H,18,19).
What are the key properties of 3-(butoxycarbonylamino)-3-(cyclopropylcarbamoyl)-4-methylpentanoic acid?
3-(butoxycarbonylamino)-3-(cyclopropylcarbamoyl)-4-methylpentanoic acid has a molecular weight of 314.38 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxycarbonylamino)-3-(cyclopropylcarbamoyl)-4-methylpentanoic acid is sourced from PubChem (CID 142792197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).