2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C17H23NO7 — CID 139931550

IUPAC2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCOC(=O)O
InChIInChI=1S/C17H23NO7/c1-3-12(2)14(15(19)23-9-10-24-17(21)22)18-16(20)25-11-13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3,(H,18,20)(H,21,22)/t12-,14-/m0/s1
InChIKeyCUYNDQXBTFNLQV-JSGCOSHPSA-N
MW353.37 g/mol
LogP2.57
Rot. Bonds9

About 2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 139931550) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID139931550
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Name2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCOC(=O)O
InChIInChI=1S/C17H23NO7/c1-3-12(2)14(15(19)23-9-10-24-17(21)22)18-16(20)25-11-13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3,(H,18,20)(H,21,22)/t12-,14-/m0/s1
InChIKeyCUYNDQXBTFNLQV-JSGCOSHPSA-N
XLogP2.57
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 23387349
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
CID 69427612
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 9138539
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 42898611
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174

Frequently Asked Questions

What is the IUPAC name of 2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of 2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 139931550) is 2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for 2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for 2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCOC(=O)O.
What is the InChIKey of 2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is CUYNDQXBTFNLQV-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H23NO7/c1-3-12(2)14(15(19)23-9-10-24-17(21)22)18-16(20)25-11-13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3,(H,18,20)(H,21,22)/t12-,14-/m0/s1.
What are the key properties of 2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 353.37 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 139931550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).