methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate

C12H17NO3 — CID 14453007

IUPACmethyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
SMILESCOC(=O)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C12H17NO3/c1-16-12(15)8-11(14)10(13)7-9-5-3-2-4-6-9/h2-6,10-11,14H,7-8,13H2,1H3/t10-,11-/m0/s1
InChIKeyMPVVGXNZMOJLQI-QWRGUYRKSA-N
MW223.27 g/mol
LogP0.48
Rot. Bonds5

About methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate

methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate (PubChem CID 14453007) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
PubChem CID14453007
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
SMILESCOC(=O)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C12H17NO3/c1-16-12(15)8-11(14)10(13)7-9-5-3-2-4-6-9/h2-6,10-11,14H,7-8,13H2,1H3/t10-,11-/m0/s1
InChIKeyMPVVGXNZMOJLQI-QWRGUYRKSA-N
XLogP0.48
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate
CID 134934579
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
methyl (3R)-4-amino-3-benzyl-4-oxobutanoate
CID 170449979
methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
CID 22215013
methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride
CID 71528128
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
(4S,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)-N-methyl-6-phenylhexanamide
CID 57148272
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate
CID 57115964
benzyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]carbamate;hydrochloride
CID 69358558

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate?
The IUPAC name of methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate (CID 14453007) is methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate.
What is the SMILES notation for methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate?
The canonical SMILES for methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate is COC(=O)C[C@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate?
The InChIKey is MPVVGXNZMOJLQI-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H17NO3/c1-16-12(15)8-11(14)10(13)7-9-5-3-2-4-6-9/h2-6,10-11,14H,7-8,13H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate?
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate has a molecular weight of 223.27 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate is sourced from PubChem (CID 14453007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).