propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate

C16H23N2O7P — CID 163215141

IUPACpropan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(OCC1CC1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23N2O7P/c1-11(2)24-16(19)12(3)17-26(22,23-10-13-4-5-13)25-15-8-6-14(7-9-15)18(20)21/h6-9,11-13H,4-5,10H2,1-3H3,(H,17,22)/t12-,26?/m0/s1
InChIKeyLHLJHHUJBIZZNC-ZPVYTRKOSA-N
MW386.34 g/mol
LogP3.44
Rot. Bonds10

About propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate (PubChem CID 163215141) has the molecular formula C16H23N2O7P and a molecular weight of 386.34 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
PubChem CID163215141
Molecular FormulaC16H23N2O7P
Molecular Weight386.34 g/mol
Exact Mass386.12
IUPAC Namepropan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(OCC1CC1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23N2O7P/c1-11(2)24-16(19)12(3)17-26(22,23-10-13-4-5-13)25-15-8-6-14(7-9-15)18(20)21/h6-9,11-13H,4-5,10H2,1-3H3,(H,17,22)/t12-,26?/m0/s1
InChIKeyLHLJHHUJBIZZNC-ZPVYTRKOSA-N
XLogP3.44
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 174991134
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
propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688295
propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156635379
cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835329
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
(1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 166063117
[(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835605
[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835301
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate (CID 163215141) is propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OCC1CC1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The InChIKey is LHLJHHUJBIZZNC-ZPVYTRKOSA-N. The full InChI is InChI=1S/C16H23N2O7P/c1-11(2)24-16(19)12(3)17-26(22,23-10-13-4-5-13)25-15-8-6-14(7-9-15)18(20)21/h6-9,11-13H,4-5,10H2,1-3H3,(H,17,22)/t12-,26?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate has a molecular weight of 386.34 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 163215141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).