phenylmethoxycarbonyl (3S,4S)-4-amino-6-cyclopropyl-3-hydroxyhexanoate

C17H23NO5 — CID 174379596

IUPACphenylmethoxycarbonyl (3S,4S)-4-amino-6-cyclopropyl-3-hydroxyhexanoate
SMILESN[C@@H](CCC1CC1)[C@@H](O)CC(=O)OC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO5/c18-14(9-8-12-6-7-12)15(19)10-16(20)23-17(21)22-11-13-4-2-1-3-5-13/h1-5,12,14-15,19H,6-11,18H2/t14-,15-/m0/s1
InChIKeyRKWSDUYUVZLSHS-GJZGRUSLSA-N
MW321.37 g/mol
LogP2.13
Rot. Bonds8

About phenylmethoxycarbonyl (3S,4S)-4-amino-6-cyclopropyl-3-hydroxyhexanoate

phenylmethoxycarbonyl (3S,4S)-4-amino-6-cyclopropyl-3-hydroxyhexanoate (PubChem CID 174379596) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is phenylmethoxycarbonyl (3S,4S)-4-amino-6-cyclopropyl-3-hydroxyhexanoate.

Molecular Properties

Compound Namephenylmethoxycarbonyl (3S,4S)-4-amino-6-cyclopropyl-3-hydroxyhexanoate
PubChem CID174379596
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namephenylmethoxycarbonyl (3S,4S)-4-amino-6-cyclopropyl-3-hydroxyhexanoate
SMILESN[C@@H](CCC1CC1)[C@@H](O)CC(=O)OC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO5/c18-14(9-8-12-6-7-12)15(19)10-16(20)23-17(21)22-11-13-4-2-1-3-5-13/h1-5,12,14-15,19H,6-11,18H2/t14-,15-/m0/s1
InChIKeyRKWSDUYUVZLSHS-GJZGRUSLSA-N
XLogP2.13
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate
CID 174326517
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CID 174501892
dibenzyl 2-amino-3-hydroxypentanedioate
CID 150974929
phenylmethoxycarbonyl 3-aminopropanoate
CID 174772749
phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate
CID 88720114
dibenzyl 3-hydroxypentanedioate
CID 23067924
1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid
CID 150331821
bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate
CID 134590867
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
phenylmethoxycarbonyl acetate
CID 88811715
(3R)-3-amino-5-cyclohexyl-2-hydroxy-N-phenoxypentanamide
CID 87998484

Frequently Asked Questions

What is the IUPAC name of phenylmethoxycarbonyl (3S,4S)-4-amino-6-cyclopropyl-3-hydroxyhexanoate?
The IUPAC name of phenylmethoxycarbonyl (3S,4S)-4-amino-6-cyclopropyl-3-hydroxyhexanoate (CID 174379596) is phenylmethoxycarbonyl (3S,4S)-4-amino-6-cyclopropyl-3-hydroxyhexanoate.
What is the SMILES notation for phenylmethoxycarbonyl (3S,4S)-4-amino-6-cyclopropyl-3-hydroxyhexanoate?
The canonical SMILES for phenylmethoxycarbonyl (3S,4S)-4-amino-6-cyclopropyl-3-hydroxyhexanoate is N[C@@H](CCC1CC1)[C@@H](O)CC(=O)OC(=O)OCc1ccccc1.
What is the InChIKey of phenylmethoxycarbonyl (3S,4S)-4-amino-6-cyclopropyl-3-hydroxyhexanoate?
The InChIKey is RKWSDUYUVZLSHS-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23NO5/c18-14(9-8-12-6-7-12)15(19)10-16(20)23-17(21)22-11-13-4-2-1-3-5-13/h1-5,12,14-15,19H,6-11,18H2/t14-,15-/m0/s1.
What are the key properties of phenylmethoxycarbonyl (3S,4S)-4-amino-6-cyclopropyl-3-hydroxyhexanoate?
phenylmethoxycarbonyl (3S,4S)-4-amino-6-cyclopropyl-3-hydroxyhexanoate has a molecular weight of 321.37 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxycarbonyl (3S,4S)-4-amino-6-cyclopropyl-3-hydroxyhexanoate is sourced from PubChem (CID 174379596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).