2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid

C19H35N3O4S — CID 4964783

IUPAC2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)C(N)C(=O)NCC1CCC(C(=O)NC(CCSC)C(=O)O)CC1
InChIInChI=1S/C19H35N3O4S/c1-4-12(2)16(20)18(24)21-11-13-5-7-14(8-6-13)17(23)22-15(19(25)26)9-10-27-3/h12-16H,4-11,20H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyLTNCNCHCRIIRGR-UHFFFAOYSA-N
MW401.57 g/mol
LogP1.60
Rot. Bonds11

About 2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 4964783) has the molecular formula C19H35N3O4S and a molecular weight of 401.57 g/mol. Its IUPAC name is 2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID4964783
Molecular FormulaC19H35N3O4S
Molecular Weight401.57 g/mol
Exact Mass401.23
IUPAC Name2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)C(N)C(=O)NCC1CCC(C(=O)NC(CCSC)C(=O)O)CC1
InChIInChI=1S/C19H35N3O4S/c1-4-12(2)16(20)18(24)21-11-13-5-7-14(8-6-13)17(23)22-15(19(25)26)9-10-27-3/h12-16H,4-11,20H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyLTNCNCHCRIIRGR-UHFFFAOYSA-N
XLogP1.60
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 7096418
(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
CID 52994209
2-[[4-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4838210
(2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 40742726
(2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride
CID 52994221
(2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52994215
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 61173943
2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4837952
(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456224
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 52994219
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18221892
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18221970

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid (CID 4964783) is 2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid is CCC(C)C(N)C(=O)NCC1CCC(C(=O)NC(CCSC)C(=O)O)CC1.
What is the InChIKey of 2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is LTNCNCHCRIIRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O4S/c1-4-12(2)16(20)18(24)21-11-13-5-7-14(8-6-13)17(23)22-15(19(25)26)9-10-27-3/h12-16H,4-11,20H2,1-3H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 401.57 g/mol, XLogP of 1.60, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 4964783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).