[(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride

C20H38ClN3O4 — CID 44666356

IUPAC[(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride
SMILESCCC(C)[C@H]([NH3+])C(=O)NCC1CCC(C(=O)N[C@H](CC(C)C)C(=O)O)CC1.[Cl-]
InChIInChI=1S/C20H37N3O4.ClH/c1-5-13(4)17(21)19(25)22-11-14-6-8-15(9-7-14)18(24)23-16(20(26)27)10-12(2)3;/h12-17H,5-11,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27);1H/t13?,14?,15?,16-,17+;/m1./s1
InChIKeyZDAOELNGCZGAMO-BIOAHCMCSA-N
MW419.99 g/mol
LogP-1.81
Rot. Bonds10

About [(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride

[(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride (PubChem CID 44666356) has the molecular formula C20H38ClN3O4 and a molecular weight of 419.99 g/mol. Its IUPAC name is [(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride
PubChem CID44666356
Molecular FormulaC20H38ClN3O4
Molecular Weight419.99 g/mol
Exact Mass419.26
IUPAC Name[(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride
SMILESCCC(C)[C@H]([NH3+])C(=O)NCC1CCC(C(=O)N[C@H](CC(C)C)C(=O)O)CC1.[Cl-]
InChIInChI=1S/C20H37N3O4.ClH/c1-5-13(4)17(21)19(25)22-11-14-6-8-15(9-7-14)18(24)23-16(20(26)27)10-12(2)3;/h12-17H,5-11,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27);1H/t13?,14?,15?,16-,17+;/m1./s1
InChIKeyZDAOELNGCZGAMO-BIOAHCMCSA-N
XLogP-1.81
TPSA123.14 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.99
LogP ≤ 5-1.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-[[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 44665030
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 52994219
4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 4838632
2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid
CID 4868836
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79526964
(2R)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79527272
2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 126843797
(2S)-2-(cyclopropylmethylcarbamoylamino)-4-methylpentanoic acid
CID 61183008
2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4964783
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
(2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 40742726

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride?
The IUPAC name of [(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride (CID 44666356) is [(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride is CCC(C)[C@H]([NH3+])C(=O)NCC1CCC(C(=O)N[C@H](CC(C)C)C(=O)O)CC1.[Cl-].
What is the InChIKey of [(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride?
The InChIKey is ZDAOELNGCZGAMO-BIOAHCMCSA-N. The full InChI is InChI=1S/C20H37N3O4.ClH/c1-5-13(4)17(21)19(25)22-11-14-6-8-15(9-7-14)18(24)23-16(20(26)27)10-12(2)3;/h12-17H,5-11,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27);1H/t13?,14?,15?,16-,17+;/m1./s1.
What are the key properties of [(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride?
[(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride has a molecular weight of 419.99 g/mol, XLogP of -1.81, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride is sourced from PubChem (CID 44666356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).