benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate

C21H26NO7P — CID 139327227

IUPACbenzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOP(=O)(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OC
InChIInChI=1S/C21H26NO7P/c1-26-30(25,27-2)14-13-19(20(23)28-15-17-9-5-3-6-10-17)22-21(24)29-16-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3,(H,22,24)/t19-/m1/s1
InChIKeyZCEMXILWKZGRLX-LJQANCHMSA-N
MW435.41 g/mol
LogP3.90
Rot. Bonds11

About benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate

benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 139327227) has the molecular formula C21H26NO7P and a molecular weight of 435.41 g/mol. Its IUPAC name is benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID139327227
Molecular FormulaC21H26NO7P
Molecular Weight435.41 g/mol
Exact Mass435.14
IUPAC Namebenzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOP(=O)(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OC
InChIInChI=1S/C21H26NO7P/c1-26-30(25,27-2)14-13-19(20(23)28-15-17-9-5-3-6-10-17)22-21(24)29-16-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3,(H,22,24)/t19-/m1/s1
InChIKeyZCEMXILWKZGRLX-LJQANCHMSA-N
XLogP3.90
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate
CID 139340136
benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate
CID 86632040
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride
CID 69169633

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate (CID 139327227) is benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate is COP(=O)(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OC.
What is the InChIKey of benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is ZCEMXILWKZGRLX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26NO7P/c1-26-30(25,27-2)14-13-19(20(23)28-15-17-9-5-3-6-10-17)22-21(24)29-16-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3,(H,22,24)/t19-/m1/s1.
What are the key properties of benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate?
benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 435.41 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 139327227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).