(2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C22H31N3O6 — CID 15941810

IUPAC(2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(CCCCCCC(=O)N1CCCC1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NO
InChIInChI=1S/C22H31N3O6/c26-19(24-31)12-6-1-2-7-13-20(27)25-14-8-11-18(25)21(28)23-17(22(29)30)15-16-9-4-3-5-10-16/h3-5,9-10,17-18,31H,1-2,6-8,11-15H2,(H,23,28)(H,24,26)(H,29,30)/t17-,18?/m0/s1
InChIKeyABSOKYGDGUCJSX-ZENAZSQFSA-N
MW433.51 g/mol
LogP1.64
Rot. Bonds12

About (2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 15941810) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is (2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID15941810
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name(2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(CCCCCCC(=O)N1CCCC1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NO
InChIInChI=1S/C22H31N3O6/c26-19(24-31)12-6-1-2-7-13-20(27)25-14-8-11-18(25)21(28)23-17(22(29)30)15-16-9-4-3-5-10-16/h3-5,9-10,17-18,31H,1-2,6-8,11-15H2,(H,23,28)(H,24,26)(H,29,30)/t17-,18?/m0/s1
InChIKeyABSOKYGDGUCJSX-ZENAZSQFSA-N
XLogP1.64
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.64
H-Bond Donors ≤ 54
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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Related Compounds

3-phenyl-2-[[1-(3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71333476
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10403659
(2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 177472107
(2S)-2-[[(2S)-4-amino-2-[[16-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 3012153
(2S)-3-phenyl-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71374608
(2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71731836
(2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]amino]-3-phenylpropanoic acid
CID 15941957
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18490610
4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698072
(2S)-3-phenyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 56842539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 15941810) is (2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is O=C(CCCCCCC(=O)N1CCCC1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NO.
What is the InChIKey of (2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is ABSOKYGDGUCJSX-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H31N3O6/c26-19(24-31)12-6-1-2-7-13-20(27)25-14-8-11-18(25)21(28)23-17(22(29)30)15-16-9-4-3-5-10-16/h3-5,9-10,17-18,31H,1-2,6-8,11-15H2,(H,23,28)(H,24,26)(H,29,30)/t17-,18?/m0/s1.
What are the key properties of (2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 433.51 g/mol, XLogP of 1.64, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 15941810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).