5-(butoxycarbonylamino)-2-methylpentanoic acid

C11H21NO4 — CID 87521921

IUPAC5-(butoxycarbonylamino)-2-methylpentanoic acid
SMILESCCCCOC(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C11H21NO4/c1-3-4-8-16-11(15)12-7-5-6-9(2)10(13)14/h9H,3-8H2,1-2H3,(H,12,15)(H,13,14)
InChIKeySBSHUOHTSOLMBP-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.01
Rot. Bonds8

About 5-(butoxycarbonylamino)-2-methylpentanoic acid

5-(butoxycarbonylamino)-2-methylpentanoic acid (PubChem CID 87521921) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 5-(butoxycarbonylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(butoxycarbonylamino)-2-methylpentanoic acid
PubChem CID87521921
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name5-(butoxycarbonylamino)-2-methylpentanoic acid
SMILESCCCCOC(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C11H21NO4/c1-3-4-8-16-11(15)12-7-5-6-9(2)10(13)14/h9H,3-8H2,1-2H3,(H,12,15)(H,13,14)
InChIKeySBSHUOHTSOLMBP-UHFFFAOYSA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(butoxycarbonylamino)-2-methylpropanoic acid
CID 87548601
(2S)-2-amino-6-(butoxycarbonylamino)hexanoic acid
CID 87110620
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
butyl N-(3-hydroxypropyl)carbamate
CID 57302125
2-methyl-5-(pentanoylamino)pentanoic acid
CID 104682493
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
5-[[(2R)-2-aminopentanoyl]amino]-2-methylpentanoic acid
CID 103870686
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772

Frequently Asked Questions

What is the IUPAC name of 5-(butoxycarbonylamino)-2-methylpentanoic acid?
The IUPAC name of 5-(butoxycarbonylamino)-2-methylpentanoic acid (CID 87521921) is 5-(butoxycarbonylamino)-2-methylpentanoic acid.
What is the SMILES notation for 5-(butoxycarbonylamino)-2-methylpentanoic acid?
The canonical SMILES for 5-(butoxycarbonylamino)-2-methylpentanoic acid is CCCCOC(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 5-(butoxycarbonylamino)-2-methylpentanoic acid?
The InChIKey is SBSHUOHTSOLMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-3-4-8-16-11(15)12-7-5-6-9(2)10(13)14/h9H,3-8H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of 5-(butoxycarbonylamino)-2-methylpentanoic acid?
5-(butoxycarbonylamino)-2-methylpentanoic acid has a molecular weight of 231.29 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxycarbonylamino)-2-methylpentanoic acid is sourced from PubChem (CID 87521921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).