ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate

C20H28N2O7 — CID 87252193

IUPACethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCCOC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O7/c1-5-27-17(24)11-15(16(12-23)22-19(26)29-20(2,3)4)21-18(25)28-13-14-9-7-6-8-10-14/h6-10,12,15-16H,5,11,13H2,1-4H3,(H,21,25)(H,22,26)/t15-,16?/m1/s1
InChIKeyYUBDFXUJXAYOCK-AAFJCEBUSA-N
MW408.45 g/mol
LogP2.33
Rot. Bonds9

About ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate

ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 87252193) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate
PubChem CID87252193
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Nameethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCCOC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O7/c1-5-27-17(24)11-15(16(12-23)22-19(26)29-20(2,3)4)21-18(25)28-13-14-9-7-6-8-10-14/h6-10,12,15-16H,5,11,13H2,1-4H3,(H,21,25)(H,22,26)/t15-,16?/m1/s1
InChIKeyYUBDFXUJXAYOCK-AAFJCEBUSA-N
XLogP2.33
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70496555
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium
CID 57337382
benzyl N-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 77305270
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl (3S)-4-chloro-4-nitroso-3-(phenylmethoxycarbonylamino)butanoate
CID 90977014
6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 141481393
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate (CID 87252193) is ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate is CCOC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is YUBDFXUJXAYOCK-AAFJCEBUSA-N. The full InChI is InChI=1S/C20H28N2O7/c1-5-27-17(24)11-15(16(12-23)22-19(26)29-20(2,3)4)21-18(25)28-13-14-9-7-6-8-10-14/h6-10,12,15-16H,5,11,13H2,1-4H3,(H,21,25)(H,22,26)/t15-,16?/m1/s1.
What are the key properties of ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate?
ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 408.45 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 87252193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).