(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C20H21NO7 — CID 139931558

IUPAC(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cccc(OC(=O)O)c1
InChIInChI=1S/C20H21NO7/c1-13(2)17(21-19(23)26-12-14-7-4-3-5-8-14)18(22)27-15-9-6-10-16(11-15)28-20(24)25/h3-11,13,17H,12H2,1-2H3,(H,21,23)(H,24,25)/t17-/m0/s1
InChIKeyGIRJZQNAELRODS-KRWDZBQOSA-N
MW387.39 g/mol
LogP3.60
Rot. Bonds7

About (3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 139931558) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is (3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID139931558
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cccc(OC(=O)O)c1
InChIInChI=1S/C20H21NO7/c1-13(2)17(21-19(23)26-12-14-7-4-3-5-8-14)18(22)27-15-9-6-10-16(11-15)28-20(24)25/h3-11,13,17H,12H2,1-2H3,(H,21,23)(H,24,25)/t17-/m0/s1
InChIKeyGIRJZQNAELRODS-KRWDZBQOSA-N
XLogP3.60
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 54542998
2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid
CID 54061191
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
(8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 122675562
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22035926
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129

Frequently Asked Questions

What is the IUPAC name of (3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 139931558) is (3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cccc(OC(=O)O)c1.
What is the InChIKey of (3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is GIRJZQNAELRODS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21NO7/c1-13(2)17(21-19(23)26-12-14-7-4-3-5-8-14)18(22)27-15-9-6-10-16(11-15)28-20(24)25/h3-11,13,17H,12H2,1-2H3,(H,21,23)(H,24,25)/t17-/m0/s1.
What are the key properties of (3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 387.39 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 139931558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).