2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate

C24H29NO8 — CID 70284264

IUPAC2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCC(O)CO)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H29NO8/c1-17(2)21(22(28)31-16-20(27)13-26)25(23(29)32-14-18-9-5-3-6-10-18)24(30)33-15-19-11-7-4-8-12-19/h3-12,17,20-21,26-27H,13-16H2,1-2H3/t20?,21-/m0/s1
InChIKeyBUMRQQOEORTHOG-LBAQZLPGSA-N
MW459.50 g/mol
LogP2.88
Rot. Bonds10

About 2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate

2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate (PubChem CID 70284264) has the molecular formula C24H29NO8 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate
PubChem CID70284264
Molecular FormulaC24H29NO8
Molecular Weight459.50 g/mol
Exact Mass459.19
IUPAC Name2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCC(O)CO)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H29NO8/c1-17(2)21(22(28)31-16-20(27)13-26)25(23(29)32-14-18-9-5-3-6-10-18)24(30)33-15-19-11-7-4-8-12-19/h3-12,17,20-21,26-27H,13-16H2,1-2H3/t20?,21-/m0/s1
InChIKeyBUMRQQOEORTHOG-LBAQZLPGSA-N
XLogP2.88
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(2,3-dihydroxypropyl)-N-ethylcarbamate
CID 139796649
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate
CID 57133848
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
(2S)-2-[3-aminopropanoyl(phenylmethoxycarbonyl)amino]-2-hydroxyacetic acid
CID 22820845
benzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate
CID 123117580
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
2-[(2-amino-3-hydroxypropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70470056

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate?
The IUPAC name of 2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate (CID 70284264) is 2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for 2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate?
The canonical SMILES for 2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate is CC(C)[C@@H](C(=O)OCC(O)CO)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate?
The InChIKey is BUMRQQOEORTHOG-LBAQZLPGSA-N. The full InChI is InChI=1S/C24H29NO8/c1-17(2)21(22(28)31-16-20(27)13-26)25(23(29)32-14-18-9-5-3-6-10-18)24(30)33-15-19-11-7-4-8-12-19/h3-12,17,20-21,26-27H,13-16H2,1-2H3/t20?,21-/m0/s1.
What are the key properties of 2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate?
2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate has a molecular weight of 459.50 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 70284264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).