(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C15H25N5O5 — CID 168655452

IUPAC(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@@H](C(=O)O)N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C15H25N5O5/c1-15(2,3)25-14(24)17-6-4-5-11(13(22)23)20-9-10(7-12(20)21)8-18-19-16/h10-11H,4-9H2,1-3H3,(H,17,24)(H,22,23)/t10?,11-/m0/s1
InChIKeyPXDAKVWMVYRYTR-DTIOYNMSSA-N
MW355.40 g/mol
LogP1.90
Rot. Bonds8

About (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 168655452) has the molecular formula C15H25N5O5 and a molecular weight of 355.40 g/mol. Its IUPAC name is (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID168655452
Molecular FormulaC15H25N5O5
Molecular Weight355.40 g/mol
Exact Mass355.19
IUPAC Name(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@@H](C(=O)O)N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C15H25N5O5/c1-15(2,3)25-14(24)17-6-4-5-11(13(22)23)20-9-10(7-12(20)21)8-18-19-16/h10-11H,4-9H2,1-3H3,(H,17,24)(H,22,23)/t10?,11-/m0/s1
InChIKeyPXDAKVWMVYRYTR-DTIOYNMSSA-N
XLogP1.90
TPSA144.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168503185
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pentanoic acid
CID 168655566
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybutanoic acid
CID 168655684
tert-butyl N-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]carbamate
CID 168655854
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168704256
(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid
CID 168655640
(2S)-2-[(2-azidoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 101413014
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
CID 168655818
(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168503167
(2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid
CID 168655742
2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 122597834

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 168655452) is (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)NCCC[C@@H](C(=O)O)N1CC(CN=[N+]=[N-])CC1=O.
What is the InChIKey of (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is PXDAKVWMVYRYTR-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H25N5O5/c1-15(2,3)25-14(24)17-6-4-5-11(13(22)23)20-9-10(7-12(20)21)8-18-19-16/h10-11H,4-9H2,1-3H3,(H,17,24)(H,22,23)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 355.40 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 168655452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).