(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid

C14H26N2O3 — CID 79526745

IUPAC(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)C1CCC(CN)CC1)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-3-9(2)12(14(18)19)16-13(17)11-6-4-10(8-15)5-7-11/h9-12H,3-8,15H2,1-2H3,(H,16,17)(H,18,19)/t9?,10?,11?,12-/m0/s1
InChIKeyQNERRORPSNXQNV-ROAFRPBMSA-N
MW270.37 g/mol
LogP1.37
Rot. Bonds6

About (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid

(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid (PubChem CID 79526745) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
PubChem CID79526745
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)C1CCC(CN)CC1)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-3-9(2)12(14(18)19)16-13(17)11-6-4-10(8-15)5-7-11/h9-12H,3-8,15H2,1-2H3,(H,16,17)(H,18,19)/t9?,10?,11?,12-/m0/s1
InChIKeyQNERRORPSNXQNV-ROAFRPBMSA-N
XLogP1.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-[(3-aminocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 66010236
2-(cyclooctanecarbonylamino)-3-methylpentanoic acid
CID 65019151
(2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 40742726
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 79527189
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 79526672
(2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid
CID 110837216
(2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid
CID 63044886
(2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 119194354
(2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 114226158
methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate
CID 79527045
3-methyl-2-[(3-methylcyclobutanecarbonyl)amino]pentanoic acid
CID 115909831
(2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52994215

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid (CID 79526745) is (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)C1CCC(CN)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
The InChIKey is QNERRORPSNXQNV-ROAFRPBMSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-3-9(2)12(14(18)19)16-13(17)11-6-4-10(8-15)5-7-11/h9-12H,3-8,15H2,1-2H3,(H,16,17)(H,18,19)/t9?,10?,11?,12-/m0/s1.
What are the key properties of (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid has a molecular weight of 270.37 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 79526745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).