benzyl (2R)-5-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]hexanoate

C18H28N2O3 — CID 138545484

IUPACbenzyl (2R)-5-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]hexanoate
SMILESCN[C@H](C)C(=O)N[C@H](CCC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H28N2O3/c1-13(2)10-11-16(20-17(21)14(3)19-4)18(22)23-12-15-8-6-5-7-9-15/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,20,21)/t14-,16-/m1/s1
InChIKeyNOFUGLJRPPEKAF-GDBMZVCRSA-N
MW320.43 g/mol
LogP2.26
Rot. Bonds9

About benzyl (2R)-5-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]hexanoate

benzyl (2R)-5-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]hexanoate (PubChem CID 138545484) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is benzyl (2R)-5-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]hexanoate.

Molecular Properties

Compound Namebenzyl (2R)-5-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]hexanoate
PubChem CID138545484
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Namebenzyl (2R)-5-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]hexanoate
SMILESCN[C@H](C)C(=O)N[C@H](CCC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H28N2O3/c1-13(2)10-11-16(20-17(21)14(3)19-4)18(22)23-12-15-8-6-5-7-9-15/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,20,21)/t14-,16-/m1/s1
InChIKeyNOFUGLJRPPEKAF-GDBMZVCRSA-N
XLogP2.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
benzyl (2S)-2-(methylamino)propanoate;molecular hydrogen
CID 144967680
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
CID 144576469
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
CID 102036636
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
(2S)-2-(methylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 143330073
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
(4S)-4-(methylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 59366990

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-5-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]hexanoate?
The IUPAC name of benzyl (2R)-5-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]hexanoate (CID 138545484) is benzyl (2R)-5-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]hexanoate.
What is the SMILES notation for benzyl (2R)-5-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]hexanoate?
The canonical SMILES for benzyl (2R)-5-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]hexanoate is CN[C@H](C)C(=O)N[C@H](CCC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-5-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]hexanoate?
The InChIKey is NOFUGLJRPPEKAF-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13(2)10-11-16(20-17(21)14(3)19-4)18(22)23-12-15-8-6-5-7-9-15/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,20,21)/t14-,16-/m1/s1.
What are the key properties of benzyl (2R)-5-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]hexanoate?
benzyl (2R)-5-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]hexanoate has a molecular weight of 320.43 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-5-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]hexanoate is sourced from PubChem (CID 138545484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).