deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride

C34H41ClN3O9P — CID 159628951

IUPACdeuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)Cc1ccccc1.CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.Cl.[H][2H]
InChIInChI=1S/C23H23N2O7P.C11H15NO2.ClH.H2/c1-2-30-23(26)22(17-18-9-5-3-6-10-18)24-33(29,31-20-11-7-4-8-12-20)32-21-15-13-19(14-16-21)25(27)28;1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;;/h3-16,22H,2,17H2,1H3,(H,24,29);3-7,10H,2,8,12H2,1H3;2*1H/t22-,33?;10-;;/m00../s1/i;;;1+1
InChIKeyPOBUAYLGTWVAQT-CKKAKENVSA-N
MW703.15 g/mol
LogP6.71
Rot. Bonds15

About deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride

deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride (PubChem CID 159628951) has the molecular formula C34H41ClN3O9P and a molecular weight of 703.15 g/mol. Its IUPAC name is deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namedeuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride
PubChem CID159628951
Molecular FormulaC34H41ClN3O9P
Molecular Weight703.15 g/mol
Exact Mass702.23
IUPAC Namedeuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)Cc1ccccc1.CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.Cl.[H][2H]
InChIInChI=1S/C23H23N2O7P.C11H15NO2.ClH.H2/c1-2-30-23(26)22(17-18-9-5-3-6-10-18)24-33(29,31-20-11-7-4-8-12-20)32-21-15-13-19(14-16-21)25(27)28;1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;;/h3-16,22H,2,17H2,1H3,(H,24,29);3-7,10H,2,8,12H2,1H3;2*1H/t22-,33?;10-;;/m00../s1/i;;;1+1
InChIKeyPOBUAYLGTWVAQT-CKKAKENVSA-N
XLogP6.71
TPSA169.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.15
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate
CID 147401354
decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741384
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate
CID 175315244
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 166731987

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride?
The IUPAC name of deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride (CID 159628951) is deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride?
The canonical SMILES for deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride is CCOC(=O)[C@@H](N)Cc1ccccc1.CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.Cl.[H][2H].
What is the InChIKey of deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride?
The InChIKey is POBUAYLGTWVAQT-CKKAKENVSA-N. The full InChI is InChI=1S/C23H23N2O7P.C11H15NO2.ClH.H2/c1-2-30-23(26)22(17-18-9-5-3-6-10-18)24-33(29,31-20-11-7-4-8-12-20)32-21-15-13-19(14-16-21)25(27)28;1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;;/h3-16,22H,2,17H2,1H3,(H,24,29);3-7,10H,2,8,12H2,1H3;2*1H/t22-,33?;10-;;/m00../s1/i;;;1+1.
What are the key properties of deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride?
deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride has a molecular weight of 703.15 g/mol, XLogP of 6.71, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 159628951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).