2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid

C21H27N3O9 — CID 11294240

IUPAC2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(=O)O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C21H27N3O9/c1-4-31-20(29)17-16(33-17)19(28)24(10-14(25)26)23-18(27)15(12(2)3)22-21(30)32-11-13-8-6-5-7-9-13/h5-9,12,15-17H,4,10-11H2,1-3H3,(H,22,30)(H,23,27)(H,25,26)/t15-,16-,17-/m0/s1
InChIKeyZOIYJNVDWFAXKO-ULQDDVLXSA-N
MW465.46 g/mol
LogP0.21
Rot. Bonds10

About 2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid

2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid (PubChem CID 11294240) has the molecular formula C21H27N3O9 and a molecular weight of 465.46 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid
PubChem CID11294240
Molecular FormulaC21H27N3O9
Molecular Weight465.46 g/mol
Exact Mass465.17
IUPAC Name2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(=O)O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C21H27N3O9/c1-4-31-20(29)17-16(33-17)19(28)24(10-14(25)26)23-18(27)15(12(2)3)22-21(30)32-11-13-8-6-5-7-9-13/h5-9,12,15-17H,4,10-11H2,1-3H3,(H,22,30)(H,23,27)(H,25,26)/t15-,16-,17-/m0/s1
InChIKeyZOIYJNVDWFAXKO-ULQDDVLXSA-N
XLogP0.21
TPSA163.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid 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

ethyl 3-[(3-amino-3-oxopropyl)-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 11621561
(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10439240
ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 10343980
(4S)-5-[[(2S,3R)-1-[2-[(2S,3S)-3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 11479961
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid?
The IUPAC name of 2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid (CID 11294240) is 2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid is CCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(=O)O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of 2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid?
The InChIKey is ZOIYJNVDWFAXKO-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H27N3O9/c1-4-31-20(29)17-16(33-17)19(28)24(10-14(25)26)23-18(27)15(12(2)3)22-21(30)32-11-13-8-6-5-7-9-13/h5-9,12,15-17H,4,10-11H2,1-3H3,(H,22,30)(H,23,27)(H,25,26)/t15-,16-,17-/m0/s1.
What are the key properties of 2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid?
2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid has a molecular weight of 465.46 g/mol, XLogP of 0.21, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid is sourced from PubChem (CID 11294240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).