(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid

C19H35N3O4 — CID 7097184

IUPAC(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C1CCC(CNC(=O)[C@@H](N)C(C)C)CC1)C(=O)O
InChIInChI=1S/C19H35N3O4/c1-11(2)9-15(19(25)26)22-17(23)14-7-5-13(6-8-14)10-21-18(24)16(20)12(3)4/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t13?,14?,15-,16+/m1/s1
InChIKeySSBAWYYRBSCSAF-FJBKBRRZSA-N
MW369.51 g/mol
LogP1.51
Rot. Bonds9

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

(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid (PubChem CID 7097184) has the molecular formula C19H35N3O4 and a molecular weight of 369.51 g/mol. Its IUPAC name is (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
PubChem CID7097184
Molecular FormulaC19H35N3O4
Molecular Weight369.51 g/mol
Exact Mass369.26
IUPAC Name(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C1CCC(CNC(=O)[C@@H](N)C(C)C)CC1)C(=O)O
InChIInChI=1S/C19H35N3O4/c1-11(2)9-15(19(25)26)22-17(23)14-7-5-13(6-8-14)10-21-18(24)16(20)12(3)4/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t13?,14?,15-,16+/m1/s1
InChIKeySSBAWYYRBSCSAF-FJBKBRRZSA-N
XLogP1.51
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid (CID 7097184) is (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)C1CCC(CNC(=O)[C@@H](N)C(C)C)CC1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
The InChIKey is SSBAWYYRBSCSAF-FJBKBRRZSA-N. The full InChI is InChI=1S/C19H35N3O4/c1-11(2)9-15(19(25)26)22-17(23)14-7-5-13(6-8-14)10-21-18(24)16(20)12(3)4/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t13?,14?,15-,16+/m1/s1.
What are the key properties of (2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid has a molecular weight of 369.51 g/mol, XLogP of 1.51, 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-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 7097184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).