(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoic acid

C13H24N2O3 — CID 113342137

IUPAC(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)CC1(CN)CCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-2-10(12(17)18)15-11(16)8-13(9-14)6-4-3-5-7-13/h10H,2-9,14H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyQCNFYTAGICTDLC-JTQLQIEISA-N
MW256.35 g/mol
LogP1.27
Rot. Bonds6

About (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoic acid

(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoic acid (PubChem CID 113342137) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoic acid
PubChem CID113342137
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)CC1(CN)CCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-2-10(12(17)18)15-11(16)8-13(9-14)6-4-3-5-7-13/h10H,2-9,14H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyQCNFYTAGICTDLC-JTQLQIEISA-N
XLogP1.27
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5,7-trimethyl-1-adamantyl)carbonyl]alanine
CID 2882015
(2S)-2-(Adamantanylcarbonylamino)-4-methylpentanoic acid
CID 510499
2-(Cyclohexylformamido)-3-methylbutanoic acid
CID 2958090
2-[(1-Adamantylacetyl)amino]propanoic acid
CID 2770857
2-[(1-Adamantylacetyl)amino]-3-methylbutanoic acid
CID 3241135
2-[(4-Hexylcyclohexyl)formamido]-3-methylbutanoic acid
CID 15987950
(S)-2-((R)-2-Cyclohexylmethyl-3-hydroxycarbamoyl-propionylamino)-propionic acid
CID 10447524
N-(Hydroxy(1-methyl-4-(4-methylpentyl)cyclohexyl)methylidene)glycine
CID 3053407
2-(1-(Acetamidomethyl)cyclohexyl)acetic acid
CID 5248228
2-[(1-Adamantylcarbonyl)amino]-3-methylbutanoic acid
CID 2999992
2-[1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexyl]acetic acid
CID 61660424
2-[1-[[[(2S)-2-aminopropanoyl]amino]methyl]cyclohexyl]acetic acid
CID 76285449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoic acid (CID 113342137) is (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoic acid is CC[C@H](NC(=O)CC1(CN)CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoic acid?
The InChIKey is QCNFYTAGICTDLC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H24N2O3/c1-2-10(12(17)18)15-11(16)8-13(9-14)6-4-3-5-7-13/h10H,2-9,14H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoic acid?
(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.27, 6 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)cyclohexyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 113342137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).