(2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C30H34N2O8 — CID 58901318

IUPAC(2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc2ccccc2c1)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C30H34N2O8/c1-30(2,3)40-28(36)31-24(26(33)34)19-38-27(35)25(17-21-14-15-22-12-8-9-13-23(22)16-21)32(4)29(37)39-18-20-10-6-5-7-11-20/h5-16,24-25H,17-19H2,1-4H3,(H,31,36)(H,33,34)/t24-,25-/m0/s1
InChIKeyYWLTYKOPZRVSQU-DQEYMECFSA-N
MW550.61 g/mol
LogP4.54
Rot. Bonds10

About (2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 58901318) has the molecular formula C30H34N2O8 and a molecular weight of 550.61 g/mol. Its IUPAC name is (2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID58901318
Molecular FormulaC30H34N2O8
Molecular Weight550.61 g/mol
Exact Mass550.23
IUPAC Name(2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc2ccccc2c1)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C30H34N2O8/c1-30(2,3)40-28(36)31-24(26(33)34)19-38-27(35)25(17-21-14-15-22-12-8-9-13-23(22)16-21)32(4)29(37)39-18-20-10-6-5-7-11-20/h5-16,24-25H,17-19H2,1-4H3,(H,31,36)(H,33,34)/t24-,25-/m0/s1
InChIKeyYWLTYKOPZRVSQU-DQEYMECFSA-N
XLogP4.54
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
tert-butyl N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 70068091
[(2R)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 152848453
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986413
chloromethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986414
tert-butyl N-[(2R)-1-(diethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 11624892
methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184
6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 170334370
(2S)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155588312
benzyl (2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 46176401
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid
CID 14840639

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 58901318) is (2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc2ccccc2c1)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is YWLTYKOPZRVSQU-DQEYMECFSA-N. The full InChI is InChI=1S/C30H34N2O8/c1-30(2,3)40-28(36)31-24(26(33)34)19-38-27(35)25(17-21-14-15-22-12-8-9-13-23(22)16-21)32(4)29(37)39-18-20-10-6-5-7-11-20/h5-16,24-25H,17-19H2,1-4H3,(H,31,36)(H,33,34)/t24-,25-/m0/s1.
What are the key properties of (2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 550.61 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 58901318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).