methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-phenylpropanoate

C19H28N2O5 — CID 44567569

IUPACmethyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-phenylpropanoate
SMILESCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C19H28N2O5/c1-3-4-6-11-15(13-17(22)21-25)18(23)20-16(19(24)26-2)12-14-9-7-5-8-10-14/h5,7-10,15-16,25H,3-4,6,11-13H2,1-2H3,(H,20,23)(H,21,22)/t15-,16+/m1/s1
InChIKeyNFPYAWXXOSFWEX-CVEARBPZSA-N
MW364.44 g/mol
LogP1.98
Rot. Bonds11

About methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-phenylpropanoate (PubChem CID 44567569) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-phenylpropanoate
PubChem CID44567569
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Namemethyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-phenylpropanoate
SMILESCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C19H28N2O5/c1-3-4-6-11-15(13-17(22)21-25)18(23)20-16(19(24)26-2)12-14-9-7-5-8-10-14/h5,7-10,15-16,25H,3-4,6,11-13H2,1-2H3,(H,20,23)(H,21,22)/t15-,16+/m1/s1
InChIKeyNFPYAWXXOSFWEX-CVEARBPZSA-N
XLogP1.98
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-phenylpropanoate (CID 44567569) is methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-phenylpropanoate is CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-phenylpropanoate?
The InChIKey is NFPYAWXXOSFWEX-CVEARBPZSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-3-4-6-11-15(13-17(22)21-25)18(23)20-16(19(24)26-2)12-14-9-7-5-8-10-14/h5,7-10,15-16,25H,3-4,6,11-13H2,1-2H3,(H,20,23)(H,21,22)/t15-,16+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-phenylpropanoate has a molecular weight of 364.44 g/mol, XLogP of 1.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 44567569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).