4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid

C16H30N2O3 — CID 79525645

IUPAC4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C[C@H](CN)CC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H30N2O3/c1-11(2)7-13(9-17)8-15(19)18-10-12-3-5-14(6-4-12)16(20)21/h11-14H,3-10,17H2,1-2H3,(H,18,19)(H,20,21)/t12?,13-,14?/m0/s1
InChIKeyVAYKWRADACHZPO-MOKVOYLWSA-N
MW298.43 g/mol
LogP2.00
Rot. Bonds8

About 4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79525645) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79525645
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C[C@H](CN)CC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H30N2O3/c1-11(2)7-13(9-17)8-15(19)18-10-12-3-5-14(6-4-12)16(20)21/h11-14H,3-10,17H2,1-2H3,(H,18,19)(H,20,21)/t12?,13-,14?/m0/s1
InChIKeyVAYKWRADACHZPO-MOKVOYLWSA-N
XLogP2.00
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-N-[(4-hydroxycyclohexyl)methyl]-5-methylhexanamide
CID 106135609
(3S)-3-(aminomethyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]hexanamide
CID 106026147
(3S)-3-(aminomethyl)-N-(3-cyclopentylpropyl)-5-methylhexanamide
CID 106011625
4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79525181
N-[(4-chlorocyclohexyl)methyl]-3-methylbutanamide
CID 106133604
4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 80545198
N-[[1-[(3S)-3-(aminomethyl)-5-methylhexanoyl]piperidin-4-yl]methyl]acetamide
CID 102736188
4-amino-3-methyl-N-[(4-methylcyclohexyl)methyl]butanamide
CID 81079716
4-[[(3-amino-3-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79524780
(3S)-3-(aminomethyl)-N-(2-hydroxy-4-methylpentyl)-5-methylhexanamide
CID 107152919
(3S)-3-(aminomethyl)-N-[2-(carbamoylamino)ethyl]-5-methylhexanamide
CID 83110554
3-(aminomethyl)-N-(2-hydroxy-4-methylpentyl)-5-methylhexanamide
CID 107152937

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 79525645) is 4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid is CC(C)C[C@H](CN)CC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VAYKWRADACHZPO-MOKVOYLWSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-11(2)7-13(9-17)8-15(19)18-10-12-3-5-14(6-4-12)16(20)21/h11-14H,3-10,17H2,1-2H3,(H,18,19)(H,20,21)/t12?,13-,14?/m0/s1.
What are the key properties of 4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 298.43 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79525645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).