benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate

C23H28N2O6 — CID 124930565

IUPACbenzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)NC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O6/c1-23(2,3)31-21(27)24-14-19(20(26)29-15-17-10-6-4-7-11-17)25-22(28)30-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,24,27)(H,25,28)/t19-/m1/s1
InChIKeyPKJSHTUXTOKIBY-LJQANCHMSA-N
MW428.49 g/mol
LogP3.55
Rot. Bonds8

About benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate

benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 124930565) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID124930565
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Namebenzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)NC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O6/c1-23(2,3)31-21(27)24-14-19(20(26)29-15-17-10-6-4-7-11-17)25-22(28)30-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,24,27)(H,25,28)/t19-/m1/s1
InChIKeyPKJSHTUXTOKIBY-LJQANCHMSA-N
XLogP3.55
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
benzyl (2S)-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 67634334
benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 175702831
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate (CID 124930565) is benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)NC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is PKJSHTUXTOKIBY-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-23(2,3)31-21(27)24-14-19(20(26)29-15-17-10-6-4-7-11-17)25-22(28)30-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,24,27)(H,25,28)/t19-/m1/s1.
What are the key properties of benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate?
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 428.49 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 124930565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).