(2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride

C17H30ClN3O6S — CID 52994221

IUPAC(2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1.Cl
InChIInChI=1S/C17H29N3O6S.ClH/c1-27-7-6-12(18)16(24)19-9-10-2-4-11(5-3-10)15(23)20-13(17(25)26)8-14(21)22;/h10-13H,2-9,18H2,1H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26);1H/t10?,11?,12-,13-;/m0./s1
InChIKeyRQEOXGHMTXCAOP-VBGMJPRHSA-N
MW439.96 g/mol
LogP0.46
Rot. Bonds11

About (2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride

(2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride (PubChem CID 52994221) has the molecular formula C17H30ClN3O6S and a molecular weight of 439.96 g/mol. Its IUPAC name is (2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride
PubChem CID52994221
Molecular FormulaC17H30ClN3O6S
Molecular Weight439.96 g/mol
Exact Mass439.15
IUPAC Name(2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1.Cl
InChIInChI=1S/C17H29N3O6S.ClH/c1-27-7-6-12(18)16(24)19-9-10-2-4-11(5-3-10)15(23)20-13(17(25)26)8-14(21)22;/h10-13H,2-9,18H2,1H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26);1H/t10?,11?,12-,13-;/m0./s1
InChIKeyRQEOXGHMTXCAOP-VBGMJPRHSA-N
XLogP0.46
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.96
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
CID 52994209
2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid
CID 4868836
(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 7096418
2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4964783
(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride
CID 52994195
(2S)-2-amino-N-(cyclobutylmethyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119289805
2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4837952
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18313319
[(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
CID 44666354
(2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
CID 11876936
2-[[4-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4838210
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18222968

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride?
The IUPAC name of (2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride (CID 52994221) is (2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride is CSCC[C@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1.Cl.
What is the InChIKey of (2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride?
The InChIKey is RQEOXGHMTXCAOP-VBGMJPRHSA-N. The full InChI is InChI=1S/C17H29N3O6S.ClH/c1-27-7-6-12(18)16(24)19-9-10-2-4-11(5-3-10)15(23)20-13(17(25)26)8-14(21)22;/h10-13H,2-9,18H2,1H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26);1H/t10?,11?,12-,13-;/m0./s1.
What are the key properties of (2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride?
(2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride has a molecular weight of 439.96 g/mol, XLogP of 0.46, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride is sourced from PubChem (CID 52994221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).