(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid

C23H29NO6 — CID 57287716

IUPAC(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H29NO6/c1-23(2,3)30-22(27)24-20(21(25)26)19(29-15-18-12-8-5-9-13-18)16-28-14-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3,(H,24,27)(H,25,26)/t19-,20+/m1/s1
InChIKeyBHHLXJATNONCGN-UXHICEINSA-N
MW415.49 g/mol
LogP3.77
Rot. Bonds10

About (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid

(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid (PubChem CID 57287716) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid
PubChem CID57287716
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H29NO6/c1-23(2,3)30-22(27)24-20(21(25)26)19(29-15-18-12-8-5-9-13-18)16-28-14-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3,(H,24,27)(H,25,26)/t19-,20+/m1/s1
InChIKeyBHHLXJATNONCGN-UXHICEINSA-N
XLogP3.77
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate
CID 131215086
(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
CID 57119770
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid?
The IUPAC name of (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid (CID 57287716) is (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid.
What is the SMILES notation for (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid?
The canonical SMILES for (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid?
The InChIKey is BHHLXJATNONCGN-UXHICEINSA-N. The full InChI is InChI=1S/C23H29NO6/c1-23(2,3)30-22(27)24-20(21(25)26)19(29-15-18-12-8-5-9-13-18)16-28-14-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3,(H,24,27)(H,25,26)/t19-,20+/m1/s1.
What are the key properties of (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid?
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid has a molecular weight of 415.49 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid is sourced from PubChem (CID 57287716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).