methyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate

C15H19NO6 — CID 10828664

IUPACmethyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C[C@H](CNC(=O)OCc1ccccc1)OC(C)=O
InChIInChI=1S/C15H19NO6/c1-11(17)22-13(8-14(18)20-2)9-16-15(19)21-10-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,16,19)/t13-/m1/s1
InChIKeyHUYMPNMBROPWAY-CYBMUJFWSA-N
MW309.32 g/mol
LogP1.41
Rot. Bonds7

About methyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate

methyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate (PubChem CID 10828664) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate
PubChem CID10828664
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Namemethyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C[C@H](CNC(=O)OCc1ccccc1)OC(C)=O
InChIInChI=1S/C15H19NO6/c1-11(17)22-13(8-14(18)20-2)9-16-15(19)21-10-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,16,19)/t13-/m1/s1
InChIKeyHUYMPNMBROPWAY-CYBMUJFWSA-N
XLogP1.41
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-[4-(phenylmethoxycarbonylaminomethyl)phenyl]ethyl acetate
CID 123300594
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
(2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid
CID 118109484
benzyl N-[(2S)-4-amino-2-methyl-4-oxobutyl]carbamate
CID 118167943
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019
diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate
CID 3059726

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate (CID 10828664) is methyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate is COC(=O)C[C@H](CNC(=O)OCc1ccccc1)OC(C)=O.
What is the InChIKey of methyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is HUYMPNMBROPWAY-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19NO6/c1-11(17)22-13(8-14(18)20-2)9-16-15(19)21-10-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,16,19)/t13-/m1/s1.
What are the key properties of methyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate?
methyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 309.32 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 10828664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).