(3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C17H22ClNO7 — CID 23387519

IUPAC(3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCC(Cl)OC(=O)O
InChIInChI=1S/C17H22ClNO7/c1-11(2)14(15(20)24-9-8-13(18)26-17(22)23)19-16(21)25-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,19,21)(H,22,23)/t13?,14-/m0/s1
InChIKeyUUXBETXWJZWBIC-KZUDCZAMSA-N
MW387.82 g/mol
LogP3.13
Rot. Bonds9

About (3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

(3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 23387519) has the molecular formula C17H22ClNO7 and a molecular weight of 387.82 g/mol. Its IUPAC name is (3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID23387519
Molecular FormulaC17H22ClNO7
Molecular Weight387.82 g/mol
Exact Mass387.11
IUPAC Name(3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCC(Cl)OC(=O)O
InChIInChI=1S/C17H22ClNO7/c1-11(2)14(15(20)24-9-8-13(18)26-17(22)23)19-16(21)25-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,19,21)(H,22,23)/t13?,14-/m0/s1
InChIKeyUUXBETXWJZWBIC-KZUDCZAMSA-N
XLogP3.13
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
[4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 68766981
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
(2-carboxyoxy-2-methylpropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931595
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-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 11484013
[2-(dimethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491905

Frequently Asked Questions

What is the IUPAC name of (3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 23387519) is (3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCC(Cl)OC(=O)O.
What is the InChIKey of (3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is UUXBETXWJZWBIC-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H22ClNO7/c1-11(2)14(15(20)24-9-8-13(18)26-17(22)23)19-16(21)25-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,19,21)(H,22,23)/t13?,14-/m0/s1.
What are the key properties of (3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
(3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 387.82 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 23387519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).