(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methylcyclohexane-1-carboxylic acid

C14H27N3O3 — CID 167141186

IUPAC(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methylcyclohexane-1-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)NC[C@@H]1CC[C@@H](C)C[C@]1(N)C(=O)O
InChIInChI=1S/C14H27N3O3/c1-8(2)11(15)12(18)17-7-10-5-4-9(3)6-14(10,16)13(19)20/h8-11H,4-7,15-16H2,1-3H3,(H,17,18)(H,19,20)/t9-,10+,11+,14-/m1/s1
InChIKeyNAKVNTCEIXUJRU-YAMSLAJTSA-N
MW285.39 g/mol
LogP0.30
Rot. Bonds5

About (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methylcyclohexane-1-carboxylic acid

(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methylcyclohexane-1-carboxylic acid (PubChem CID 167141186) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methylcyclohexane-1-carboxylic acid
PubChem CID167141186
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methylcyclohexane-1-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)NC[C@@H]1CC[C@@H](C)C[C@]1(N)C(=O)O
InChIInChI=1S/C14H27N3O3/c1-8(2)11(15)12(18)17-7-10-5-4-9(3)6-14(10,16)13(19)20/h8-11H,4-7,15-16H2,1-3H3,(H,17,18)(H,19,20)/t9-,10+,11+,14-/m1/s1
InChIKeyNAKVNTCEIXUJRU-YAMSLAJTSA-N
XLogP0.30
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methylcyclohexane-1-carboxylic acid (CID 167141186) is (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methylcyclohexane-1-carboxylic acid is CC(C)[C@H](N)C(=O)NC[C@@H]1CC[C@@H](C)C[C@]1(N)C(=O)O.
What is the InChIKey of (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methylcyclohexane-1-carboxylic acid?
The InChIKey is NAKVNTCEIXUJRU-YAMSLAJTSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-8(2)11(15)12(18)17-7-10-5-4-9(3)6-14(10,16)13(19)20/h8-11H,4-7,15-16H2,1-3H3,(H,17,18)(H,19,20)/t9-,10+,11+,14-/m1/s1.
What are the key properties of (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methylcyclohexane-1-carboxylic acid?
(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methylcyclohexane-1-carboxylic acid has a molecular weight of 285.39 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 (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 167141186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).