2-[(3-methyl-4-oxopentyl)amino]acetic acid

C8H15NO3 — CID 175017572

IUPAC2-[(3-methyl-4-oxopentyl)amino]acetic acid
SMILESCC(=O)C(C)CCNCC(=O)O
InChIInChI=1S/C8H15NO3/c1-6(7(2)10)3-4-9-5-8(11)12/h6,9H,3-5H2,1-2H3,(H,11,12)
InChIKeyAINFAVWWWKIISD-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.28
Rot. Bonds6

About 2-[(3-methyl-4-oxopentyl)amino]acetic acid

2-[(3-methyl-4-oxopentyl)amino]acetic acid (PubChem CID 175017572) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-[(3-methyl-4-oxopentyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-methyl-4-oxopentyl)amino]acetic acid
PubChem CID175017572
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-[(3-methyl-4-oxopentyl)amino]acetic acid
SMILESCC(=O)C(C)CCNCC(=O)O
InChIInChI=1S/C8H15NO3/c1-6(7(2)10)3-4-9-5-8(11)12/h6,9H,3-5H2,1-2H3,(H,11,12)
InChIKeyAINFAVWWWKIISD-UHFFFAOYSA-N
XLogP0.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.28
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

2-(3,3-diaminopropylamino)acetic acid
CID 150012608
2-(3-hydroxypentylamino)acetic acid
CID 91143486
4-[[1-carboxy-3-(carboxymethylamino)propyl]amino]-2,3-dihydroxybutanoic acid
CID 163076957
6-methyl-7-oxooctanoic acid
CID 71756573
3-(carboxymethylamino)propanoic acid;ethane
CID 143762125
5-(butan-2-ylamino)-3-methylpentan-2-one
CID 118155118
2-(1-hydroxypropan-2-ylamino)acetic acid;2-(propylamino)acetic acid
CID 160542223
4-(ethylamino)-2-methylbutanoic acid
CID 54099328
2-(carboxymethylamino)acetic acid
CID 8897
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
2-(4,4-difluorobutylamino)acetic acid
CID 171702884
acetic acid;2-[2-[2-[2-(carboxymethylamino)ethoxy]ethoxy]ethylamino]acetic acid
CID 53400535

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-oxopentyl)amino]acetic acid?
The IUPAC name of 2-[(3-methyl-4-oxopentyl)amino]acetic acid (CID 175017572) is 2-[(3-methyl-4-oxopentyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-methyl-4-oxopentyl)amino]acetic acid?
The canonical SMILES for 2-[(3-methyl-4-oxopentyl)amino]acetic acid is CC(=O)C(C)CCNCC(=O)O.
What is the InChIKey of 2-[(3-methyl-4-oxopentyl)amino]acetic acid?
The InChIKey is AINFAVWWWKIISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(7(2)10)3-4-9-5-8(11)12/h6,9H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-[(3-methyl-4-oxopentyl)amino]acetic acid?
2-[(3-methyl-4-oxopentyl)amino]acetic acid has a molecular weight of 173.21 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-oxopentyl)amino]acetic acid is sourced from PubChem (CID 175017572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).