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

C18H34ClN3O4 — CID 52994210

IUPAC(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC1.Cl
InChIInChI=1S/C18H33N3O4.ClH/c1-10(2)14(19)17(23)20-9-12-5-7-13(8-6-12)16(22)21-15(11(3)4)18(24)25;/h10-15H,5-9,19H2,1-4H3,(H,20,23)(H,21,22)(H,24,25);1H/t12?,13?,14-,15+;/m0./s1
InChIKeyDLRDEUHPCZNTSK-CHAHGSPUSA-N
MW391.94 g/mol
LogP1.54
Rot. Bonds8

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

(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride (PubChem CID 52994210) has the molecular formula C18H34ClN3O4 and a molecular weight of 391.94 g/mol. Its IUPAC name is (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
PubChem CID52994210
Molecular FormulaC18H34ClN3O4
Molecular Weight391.94 g/mol
Exact Mass391.22
IUPAC Name(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC1.Cl
InChIInChI=1S/C18H33N3O4.ClH/c1-10(2)14(19)17(23)20-9-12-5-7-13(8-6-12)16(22)21-15(11(3)4)18(24)25;/h10-15H,5-9,19H2,1-4H3,(H,20,23)(H,21,22)(H,24,25);1H/t12?,13?,14-,15+;/m0./s1
InChIKeyDLRDEUHPCZNTSK-CHAHGSPUSA-N
XLogP1.54
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 7096607
(2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52994215
(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]-4-methylpentanoic acid;hydrochloride
CID 52994219
(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 7096418
[(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
CID 44666354
(2R)-2-amino-N-(cyclobutylmethyl)-3-methylbutanamide
CID 79011849
3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid
CID 22422561
(2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate
CID 7096902
N-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]cyclopropanecarboxamide;hydrochloride
CID 119270340
2-[[4-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid
CID 4838018
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride?
The IUPAC name of (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride (CID 52994210) is (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride is CC(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-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride?
The InChIKey is DLRDEUHPCZNTSK-CHAHGSPUSA-N. The full InChI is InChI=1S/C18H33N3O4.ClH/c1-10(2)14(19)17(23)20-9-12-5-7-13(8-6-12)16(22)21-15(11(3)4)18(24)25;/h10-15H,5-9,19H2,1-4H3,(H,20,23)(H,21,22)(H,24,25);1H/t12?,13?,14-,15+;/m0./s1.
What are the key properties of (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride?
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride has a molecular weight of 391.94 g/mol, XLogP of 1.54, 8 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-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride is sourced from PubChem (CID 52994210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).