(2S)-1-[(2S,5S)-5-amino-2-methyl-7-[4-(nitrooxymethyl)phenyl]-4,7-dioxo-3-sulfanylheptanoyl]pyrrolidine-2-carboxylic acid

C20H25N3O8S — CID 87855644

IUPAC(2S)-1-[(2S,5S)-5-amino-2-methyl-7-[4-(nitrooxymethyl)phenyl]-4,7-dioxo-3-sulfanylheptanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)C(S)C(=O)[C@@H](N)CC(=O)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C20H25N3O8S/c1-11(19(26)22-8-2-3-15(22)20(27)28)18(32)17(25)14(21)9-16(24)13-6-4-12(5-7-13)10-31-23(29)30/h4-7,11,14-15,18,32H,2-3,8-10,21H2,1H3,(H,27,28)/t11-,14+,15+,18?/m1/s1
InChIKeyADMTZBPSDHRCHS-QKJLKCBVSA-N
MW467.50 g/mol
LogP0.87
Rot. Bonds11

About (2S)-1-[(2S,5S)-5-amino-2-methyl-7-[4-(nitrooxymethyl)phenyl]-4,7-dioxo-3-sulfanylheptanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S,5S)-5-amino-2-methyl-7-[4-(nitrooxymethyl)phenyl]-4,7-dioxo-3-sulfanylheptanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 87855644) has the molecular formula C20H25N3O8S and a molecular weight of 467.50 g/mol. Its IUPAC name is (2S)-1-[(2S,5S)-5-amino-2-methyl-7-[4-(nitrooxymethyl)phenyl]-4,7-dioxo-3-sulfanylheptanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S,5S)-5-amino-2-methyl-7-[4-(nitrooxymethyl)phenyl]-4,7-dioxo-3-sulfanylheptanoyl]pyrrolidine-2-carboxylic acid
PubChem CID87855644
Molecular FormulaC20H25N3O8S
Molecular Weight467.50 g/mol
Exact Mass467.14
IUPAC Name(2S)-1-[(2S,5S)-5-amino-2-methyl-7-[4-(nitrooxymethyl)phenyl]-4,7-dioxo-3-sulfanylheptanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)C(S)C(=O)[C@@H](N)CC(=O)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C20H25N3O8S/c1-11(19(26)22-8-2-3-15(22)20(27)28)18(32)17(25)14(21)9-16(24)13-6-4-12(5-7-13)10-31-23(29)30/h4-7,11,14-15,18,32H,2-3,8-10,21H2,1H3,(H,27,28)/t11-,14+,15+,18?/m1/s1
InChIKeyADMTZBPSDHRCHS-QKJLKCBVSA-N
XLogP0.87
TPSA170.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11773841
[4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 58787757
(2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 54569534
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
(2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid
CID 149437590
1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 80552235
(2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 10342175
(2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 58787707
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 145453709
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 12919066
(2R)-1-(2,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid
CID 78955955

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5S)-5-amino-2-methyl-7-[4-(nitrooxymethyl)phenyl]-4,7-dioxo-3-sulfanylheptanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S,5S)-5-amino-2-methyl-7-[4-(nitrooxymethyl)phenyl]-4,7-dioxo-3-sulfanylheptanoyl]pyrrolidine-2-carboxylic acid (CID 87855644) is (2S)-1-[(2S,5S)-5-amino-2-methyl-7-[4-(nitrooxymethyl)phenyl]-4,7-dioxo-3-sulfanylheptanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S,5S)-5-amino-2-methyl-7-[4-(nitrooxymethyl)phenyl]-4,7-dioxo-3-sulfanylheptanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S,5S)-5-amino-2-methyl-7-[4-(nitrooxymethyl)phenyl]-4,7-dioxo-3-sulfanylheptanoyl]pyrrolidine-2-carboxylic acid is C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)C(S)C(=O)[C@@H](N)CC(=O)c1ccc(CO[N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-[(2S,5S)-5-amino-2-methyl-7-[4-(nitrooxymethyl)phenyl]-4,7-dioxo-3-sulfanylheptanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ADMTZBPSDHRCHS-QKJLKCBVSA-N. The full InChI is InChI=1S/C20H25N3O8S/c1-11(19(26)22-8-2-3-15(22)20(27)28)18(32)17(25)14(21)9-16(24)13-6-4-12(5-7-13)10-31-23(29)30/h4-7,11,14-15,18,32H,2-3,8-10,21H2,1H3,(H,27,28)/t11-,14+,15+,18?/m1/s1.
What are the key properties of (2S)-1-[(2S,5S)-5-amino-2-methyl-7-[4-(nitrooxymethyl)phenyl]-4,7-dioxo-3-sulfanylheptanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S,5S)-5-amino-2-methyl-7-[4-(nitrooxymethyl)phenyl]-4,7-dioxo-3-sulfanylheptanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 467.50 g/mol, XLogP of 0.87, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,5S)-5-amino-2-methyl-7-[4-(nitrooxymethyl)phenyl]-4,7-dioxo-3-sulfanylheptanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87855644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).