methyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(1-nitronaphthalen-2-yl)propanoate

C22H22N2O5 — CID 102398812

IUPACmethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(1-nitronaphthalen-2-yl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc2ccccc2c1[N+](=O)[O-])N[C@@H](CO)c1ccccc1
InChIInChI=1S/C22H22N2O5/c1-29-22(26)19(23-20(14-25)16-8-3-2-4-9-16)13-17-12-11-15-7-5-6-10-18(15)21(17)24(27)28/h2-12,19-20,23,25H,13-14H2,1H3/t19-,20-/m0/s1
InChIKeyRWMHCSCMPSCQBC-PMACEKPBSA-N
MW394.43 g/mol
LogP3.16
Rot. Bonds8

About methyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(1-nitronaphthalen-2-yl)propanoate

methyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(1-nitronaphthalen-2-yl)propanoate (PubChem CID 102398812) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(1-nitronaphthalen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(1-nitronaphthalen-2-yl)propanoate
PubChem CID102398812
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namemethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(1-nitronaphthalen-2-yl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc2ccccc2c1[N+](=O)[O-])N[C@@H](CO)c1ccccc1
InChIInChI=1S/C22H22N2O5/c1-29-22(26)19(23-20(14-25)16-8-3-2-4-9-16)13-17-12-11-15-7-5-6-10-18(15)21(17)24(27)28/h2-12,19-20,23,25H,13-14H2,1H3/t19-,20-/m0/s1
InChIKeyRWMHCSCMPSCQBC-PMACEKPBSA-N
XLogP3.16
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(1-nitronaphthalen-2-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(1-nitronaphthalen-2-yl)propanoate (CID 102398812) is methyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(1-nitronaphthalen-2-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(1-nitronaphthalen-2-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(1-nitronaphthalen-2-yl)propanoate is COC(=O)[C@H](Cc1ccc2ccccc2c1[N+](=O)[O-])N[C@@H](CO)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(1-nitronaphthalen-2-yl)propanoate?
The InChIKey is RWMHCSCMPSCQBC-PMACEKPBSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-29-22(26)19(23-20(14-25)16-8-3-2-4-9-16)13-17-12-11-15-7-5-6-10-18(15)21(17)24(27)28/h2-12,19-20,23,25H,13-14H2,1H3/t19-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(1-nitronaphthalen-2-yl)propanoate?
methyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(1-nitronaphthalen-2-yl)propanoate has a molecular weight of 394.43 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(1-nitronaphthalen-2-yl)propanoate is sourced from PubChem (CID 102398812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).