methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate

C15H21NO4 — CID 71742201

IUPACmethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)C[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C15H21NO4/c1-11(2)13(9-14(17)19-3)16-15(18)20-10-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
InChIKeyVFXHQDBNJXKWKM-ZDUSSCGKSA-N
MW279.34 g/mol
LogP2.50
Rot. Bonds6

About methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate

methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 71742201) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
PubChem CID71742201
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)C[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C15H21NO4/c1-11(2)13(9-14(17)19-3)16-15(18)20-10-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
InChIKeyVFXHQDBNJXKWKM-ZDUSSCGKSA-N
XLogP2.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 122513704
benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate
CID 155487185
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl (3S)-3-(benzylamino)-4-methylpentanoate
CID 101135569
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate (CID 71742201) is methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate is COC(=O)C[C@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is VFXHQDBNJXKWKM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11(2)13(9-14(17)19-3)16-15(18)20-10-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1.
What are the key properties of methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate?
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 279.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 71742201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).