(2S,3R)-3-azido-2-butylheptanoic acid

C11H21N3O2 — CID 164670285

IUPAC(2S,3R)-3-azido-2-butylheptanoic acid
SMILESCCCCC(C(=O)O)[C@@H](CCCC)N=[N+]=[N-]
InChIInChI=1S/C11H21N3O2/c1-3-5-7-9(11(15)16)10(13-14-12)8-6-4-2/h9-10H,3-8H2,1-2H3,(H,15,16)/t9?,10-/m1/s1
InChIKeyVTPBBQHPRBLFBK-QVDQXJPCSA-N
MW227.31 g/mol
LogP3.75
Rot. Bonds9

About (2S,3R)-3-azido-2-butylheptanoic acid

(2S,3R)-3-azido-2-butylheptanoic acid (PubChem CID 164670285) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is (2S,3R)-3-azido-2-butylheptanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-azido-2-butylheptanoic acid
PubChem CID164670285
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name(2S,3R)-3-azido-2-butylheptanoic acid
SMILESCCCCC(C(=O)O)[C@@H](CCCC)N=[N+]=[N-]
InChIInChI=1S/C11H21N3O2/c1-3-5-7-9(11(15)16)10(13-14-12)8-6-4-2/h9-10H,3-8H2,1-2H3,(H,15,16)/t9?,10-/m1/s1
InChIKeyVTPBBQHPRBLFBK-QVDQXJPCSA-N
XLogP3.75
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

2,3-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
6,7-diazidododecane
CID 122603304
(2S)-2-azidoheptanoic acid
CID 122577491
2-(2-diazohydrazinyl)hexanoic acid
CID 89287539
2-butyl-3-methylbutanedioic acid;gold
CID 174979510
(2R)-2,6-diamino-3-azidohexanoic acid
CID 140570098
6-azidodecanamide
CID 175969614
3-azido-2-ethylbutanoic acid
CID 151456809
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
methyl 2-azidohexanoate
CID 22742063
2-(1-nitroethyl)hexanoic acid
CID 88804455

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-azido-2-butylheptanoic acid?
The IUPAC name of (2S,3R)-3-azido-2-butylheptanoic acid (CID 164670285) is (2S,3R)-3-azido-2-butylheptanoic acid.
What is the SMILES notation for (2S,3R)-3-azido-2-butylheptanoic acid?
The canonical SMILES for (2S,3R)-3-azido-2-butylheptanoic acid is CCCCC(C(=O)O)[C@@H](CCCC)N=[N+]=[N-].
What is the InChIKey of (2S,3R)-3-azido-2-butylheptanoic acid?
The InChIKey is VTPBBQHPRBLFBK-QVDQXJPCSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-3-5-7-9(11(15)16)10(13-14-12)8-6-4-2/h9-10H,3-8H2,1-2H3,(H,15,16)/t9?,10-/m1/s1.
What are the key properties of (2S,3R)-3-azido-2-butylheptanoic acid?
(2S,3R)-3-azido-2-butylheptanoic acid has a molecular weight of 227.31 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-azido-2-butylheptanoic acid is sourced from PubChem (CID 164670285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).