(2S)-2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3-methylpentanoic acid

C13H24N2O3 — CID 81172961

IUPAC(2S)-2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)CC1(CN)CCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-9(2)11(12(17)18)15-10(16)7-13(8-14)5-4-6-13/h9,11H,3-8,14H2,1-2H3,(H,15,16)(H,17,18)/t9?,11-/m0/s1
InChIKeyCVWBILRJYBCHLQ-UMJHXOGRSA-N
MW256.35 g/mol
LogP1.12
Rot. Bonds7

About (2S)-2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3-methylpentanoic acid

(2S)-2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3-methylpentanoic acid (PubChem CID 81172961) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2S)-2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3-methylpentanoic acid
PubChem CID81172961
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2S)-2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)CC1(CN)CCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-9(2)11(12(17)18)15-10(16)7-13(8-14)5-4-6-13/h9,11H,3-8,14H2,1-2H3,(H,15,16)(H,17,18)/t9?,11-/m0/s1
InChIKeyCVWBILRJYBCHLQ-UMJHXOGRSA-N
XLogP1.12
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methylpentanoic acid
CID 104677924
(2S,3S)-2-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methylpentanoic acid
CID 64678791
(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoic acid
CID 113342137
2-[1-(aminomethyl)cyclobutyl]-N-(4-methoxybutan-2-yl)acetamide
CID 81168508
2-[1-(aminomethyl)cyclobutyl]-N-but-3-yn-2-ylacetamide
CID 114417116
2-[1-(aminomethyl)cyclobutyl]-N-[1-(dimethylamino)propan-2-yl]acetamide
CID 82937901
(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 103870495
2-[1-(aminomethyl)cyclobutyl]-N-(1-cyanobutan-2-yl)acetamide
CID 81168477
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 61174176
4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]pentanoic acid
CID 112547674
2-[1-(aminomethyl)cyclobutyl]-N-[4-(dimethylamino)butan-2-yl]acetamide
CID 81169185
2-[[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]methyl]butanoic acid
CID 104678326

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3-methylpentanoic acid (CID 81172961) is (2S)-2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)CC1(CN)CCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is CVWBILRJYBCHLQ-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-9(2)11(12(17)18)15-10(16)7-13(8-14)5-4-6-13/h9,11H,3-8,14H2,1-2H3,(H,15,16)(H,17,18)/t9?,11-/m0/s1.
What are the key properties of (2S)-2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3-methylpentanoic acid?
(2S)-2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 81172961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).