benzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate

C26H35N3O6 — CID 126712426

IUPACbenzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate
SMILESC[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@H](N)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H35N3O6/c1-18(33-16-19-12-8-6-9-13-19)21(24(31)34-17-20-14-10-7-11-15-20)28-23(30)22(27)29(5)25(32)35-26(2,3)4/h6-15,18,21-22H,16-17,27H2,1-5H3,(H,28,30)/t18-,21+,22-/m1/s1
InChIKeyQOFQEZYODMTRHA-BVYCBKJFSA-N
MW485.58 g/mol
LogP2.97
Rot. Bonds10

About benzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate

benzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate (PubChem CID 126712426) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is benzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate
PubChem CID126712426
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Namebenzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate
SMILESC[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@H](N)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H35N3O6/c1-18(33-16-19-12-8-6-9-13-19)21(24(31)34-17-20-14-10-7-11-15-20)28-23(30)22(27)29(5)25(32)35-26(2,3)4/h6-15,18,21-22H,16-17,27H2,1-5H3,(H,28,30)/t18-,21+,22-/m1/s1
InChIKeyQOFQEZYODMTRHA-BVYCBKJFSA-N
XLogP2.97
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate
CID 175774912
(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 122703485
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
tert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate
CID 54070053
(2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid
CID 71060529
benzyl (2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate
CID 163672335
tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 121304150

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate?
The IUPAC name of benzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate (CID 126712426) is benzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate.
What is the SMILES notation for benzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate?
The canonical SMILES for benzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate is C[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@H](N)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate?
The InChIKey is QOFQEZYODMTRHA-BVYCBKJFSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-18(33-16-19-12-8-6-9-13-19)21(24(31)34-17-20-14-10-7-11-15-20)28-23(30)22(27)29(5)25(32)35-26(2,3)4/h6-15,18,21-22H,16-17,27H2,1-5H3,(H,28,30)/t18-,21+,22-/m1/s1.
What are the key properties of benzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate?
benzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate has a molecular weight of 485.58 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate is sourced from PubChem (CID 126712426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).