(2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride

C19H36ClN3O4 — CID 52994215

IUPAC(2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
SMILESCCC(C)[C@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC1.Cl
InChIInChI=1S/C19H35N3O4.ClH/c1-5-12(4)15(20)18(24)21-10-13-6-8-14(9-7-13)17(23)22-16(11(2)3)19(25)26;/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26);1H/t12?,13?,14?,15-,16+;/m0./s1
InChIKeyGIBDJSIUEBERPQ-BBTWNKLQSA-N
MW405.97 g/mol
LogP1.93
Rot. Bonds9

About (2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride

(2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride (PubChem CID 52994215) has the molecular formula C19H36ClN3O4 and a molecular weight of 405.97 g/mol. Its IUPAC name is (2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
PubChem CID52994215
Molecular FormulaC19H36ClN3O4
Molecular Weight405.97 g/mol
Exact Mass405.24
IUPAC Name(2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
SMILESCCC(C)[C@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC1.Cl
InChIInChI=1S/C19H35N3O4.ClH/c1-5-12(4)15(20)18(24)21-10-13-6-8-14(9-7-13)17(23)22-16(11(2)3)19(25)26;/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26);1H/t12?,13?,14?,15-,16+;/m0./s1
InChIKeyGIBDJSIUEBERPQ-BBTWNKLQSA-N
XLogP1.93
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.97
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride with MolForge

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Related Compounds

(2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 40742726
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52994210
(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 7096607
2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4964783
(2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 40825890
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 52994219
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 79526745
[(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
CID 44666354
3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid
CID 22422561
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 22702457
(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 7096418
(2S)-2-amino-3-methyl-N-(thian-4-ylmethyl)pentanamide
CID 67292005

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride?
The IUPAC name of (2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride (CID 52994215) is (2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride is CCC(C)[C@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC1.Cl.
What is the InChIKey of (2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride?
The InChIKey is GIBDJSIUEBERPQ-BBTWNKLQSA-N. The full InChI is InChI=1S/C19H35N3O4.ClH/c1-5-12(4)15(20)18(24)21-10-13-6-8-14(9-7-13)17(23)22-16(11(2)3)19(25)26;/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26);1H/t12?,13?,14?,15-,16+;/m0./s1.
What are the key properties of (2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride?
(2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride has a molecular weight of 405.97 g/mol, XLogP of 1.93, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride is sourced from PubChem (CID 52994215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).