(2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide

C21H35N3O — CID 96552117

IUPAC(2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H]1CCCC[C@@H]1N(Cc1ccccc1)C(C)C
InChIInChI=1S/C21H35N3O/c1-15(2)20(22)21(25)23-18-12-8-9-13-19(18)24(16(3)4)14-17-10-6-5-7-11-17/h5-7,10-11,15-16,18-20H,8-9,12-14,22H2,1-4H3,(H,23,25)/t18-,19+,20+/m1/s1
InChIKeyNOQGYEHQDWULFR-AABGKKOBSA-N
MW345.53 g/mol
LogP3.31
Rot. Bonds7

About (2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide

(2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide (PubChem CID 96552117) has the molecular formula C21H35N3O and a molecular weight of 345.53 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide
PubChem CID96552117
Molecular FormulaC21H35N3O
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC Name(2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H]1CCCC[C@@H]1N(Cc1ccccc1)C(C)C
InChIInChI=1S/C21H35N3O/c1-15(2)20(22)21(25)23-18-12-8-9-13-19(18)24(16(3)4)14-17-10-6-5-7-11-17/h5-7,10-11,15-16,18-20H,8-9,12-14,22H2,1-4H3,(H,23,25)/t18-,19+,20+/m1/s1
InChIKeyNOQGYEHQDWULFR-AABGKKOBSA-N
XLogP3.31
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide (CID 96552117) is (2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)N[C@@H]1CCCC[C@@H]1N(Cc1ccccc1)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide?
The InChIKey is NOQGYEHQDWULFR-AABGKKOBSA-N. The full InChI is InChI=1S/C21H35N3O/c1-15(2)20(22)21(25)23-18-12-8-9-13-19(18)24(16(3)4)14-17-10-6-5-7-11-17/h5-7,10-11,15-16,18-20H,8-9,12-14,22H2,1-4H3,(H,23,25)/t18-,19+,20+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide?
(2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide has a molecular weight of 345.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide is sourced from PubChem (CID 96552117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).