3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C29H32N3O11P — CID 166731987

IUPAC3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)OC(=O)C(C)NP(=O)(Oc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H32N3O11P/c1-19(2)41-28(35)20(3)31-44(39,43-25-15-11-23(12-16-25)32(37)38)42-24-13-9-21(10-14-24)17-26(27(33)34)30-29(36)40-18-22-7-5-4-6-8-22/h4-16,19-20,26H,17-18H2,1-3H3,(H,30,36)(H,31,39)(H,33,34)
InChIKeyQDQTYIHQGYAMEL-UHFFFAOYSA-N
MW629.56 g/mol
LogP5.01
Rot. Bonds15

About 3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 166731987) has the molecular formula C29H32N3O11P and a molecular weight of 629.56 g/mol. Its IUPAC name is 3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID166731987
Molecular FormulaC29H32N3O11P
Molecular Weight629.56 g/mol
Exact Mass629.18
IUPAC Name3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)OC(=O)C(C)NP(=O)(Oc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H32N3O11P/c1-19(2)41-28(35)20(3)31-44(39,43-25-15-11-23(12-16-25)32(37)38)42-24-13-9-21(10-14-24)17-26(27(33)34)30-29(36)40-18-22-7-5-4-6-8-22/h4-16,19-20,26H,17-18H2,1-3H3,(H,30,36)(H,31,39)(H,33,34)
InChIKeyQDQTYIHQGYAMEL-UHFFFAOYSA-N
XLogP5.01
TPSA192.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.56
LogP ≤ 55.01
H-Bond Donors ≤ 53
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

(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
propan-2-yl (2S)-2-[[(4-chlorophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688312
propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688293
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 102509784
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid
CID 70378280

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 166731987) is 3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is CC(C)OC(=O)C(C)NP(=O)(Oc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is QDQTYIHQGYAMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N3O11P/c1-19(2)41-28(35)20(3)31-44(39,43-25-15-11-23(12-16-25)32(37)38)42-24-13-9-21(10-14-24)17-26(27(33)34)30-29(36)40-18-22-7-5-4-6-8-22/h4-16,19-20,26H,17-18H2,1-3H3,(H,30,36)(H,31,39)(H,33,34).
What are the key properties of 3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 629.56 g/mol, XLogP of 5.01, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 166731987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).