(2S)-3-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-2-hydroxypropanoic acid

C12H22N2O4 — CID 107835899

IUPAC(2S)-3-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-2-hydroxypropanoic acid
SMILESCC1CCC(CN)(C(=O)NC[C@H](O)C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-8-2-4-12(7-13,5-3-8)11(18)14-6-9(15)10(16)17/h8-9,15H,2-7,13H2,1H3,(H,14,18)(H,16,17)/t8?,9-,12?/m0/s1
InChIKeyBTNMFTLZTDANAK-XEVUQIKYSA-N
MW258.32 g/mol
LogP-0.30
Rot. Bonds5

About (2S)-3-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-2-hydroxypropanoic acid

(2S)-3-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-2-hydroxypropanoic acid (PubChem CID 107835899) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-3-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-2-hydroxypropanoic acid
PubChem CID107835899
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S)-3-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-2-hydroxypropanoic acid
SMILESCC1CCC(CN)(C(=O)NC[C@H](O)C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-8-2-4-12(7-13,5-3-8)11(18)14-6-9(15)10(16)17/h8-9,15H,2-7,13H2,1H3,(H,14,18)(H,16,17)/t8?,9-,12?/m0/s1
InChIKeyBTNMFTLZTDANAK-XEVUQIKYSA-N
XLogP-0.30
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(aminomethyl)-N-(3-hydroxybutyl)-4-methylcyclohexane-1-carboxamide
CID 113310530
1-(aminomethyl)-N-(2,2-dimethylpropyl)-4-methylcyclohexane-1-carboxamide
CID 113310485
2-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-3-hydroxypropanoic acid
CID 113310483
N-(3-amino-2-hydroxy-3-oxopropyl)-1-(aminomethyl)cyclopropane-1-carboxamide
CID 106175617
7-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]heptanoic acid
CID 115441839
6-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]hexanoic acid
CID 115441822
1-(aminomethyl)-4-methyl-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide
CID 113310520
1-(aminomethyl)-4-methyl-N-pent-4-ynylcyclohexane-1-carboxamide
CID 106222021
1-(aminomethyl)-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylcyclohexane-1-carboxamide
CID 115442458
1-(aminomethyl)-4-methyl-N-[3-oxo-3-(propylamino)propyl]cyclohexane-1-carboxamide
CID 115442026
1-(aminomethyl)-N-[4-(dimethylamino)butyl]-4-methylcyclohexane-1-carboxamide
CID 115442031
(2S)-2-hydroxy-3-[[1-(2-methylpropyl)cyclopentanecarbonyl]amino]propanoic acid
CID 107833146

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-2-hydroxypropanoic acid (CID 107835899) is (2S)-3-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-2-hydroxypropanoic acid is CC1CCC(CN)(C(=O)NC[C@H](O)C(=O)O)CC1.
What is the InChIKey of (2S)-3-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-2-hydroxypropanoic acid?
The InChIKey is BTNMFTLZTDANAK-XEVUQIKYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8-2-4-12(7-13,5-3-8)11(18)14-6-9(15)10(16)17/h8-9,15H,2-7,13H2,1H3,(H,14,18)(H,16,17)/t8?,9-,12?/m0/s1.
What are the key properties of (2S)-3-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-2-hydroxypropanoic acid?
(2S)-3-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-2-hydroxypropanoic acid has a molecular weight of 258.32 g/mol, XLogP of -0.30, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107835899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).