(1S,2S,4S,5R,6R)-2-(3-aminopropanoylamino)-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C11H16N2O6 — CID 10448026

IUPAC(1S,2S,4S,5R,6R)-2-(3-aminopropanoylamino)-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESNCCC(=O)N[C@@]1(C(=O)O)C[C@H](O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C11H16N2O6/c12-2-1-5(15)13-11(10(18)19)3-4(14)6-7(8(6)11)9(16)17/h4,6-8,14H,1-3,12H2,(H,13,15)(H,16,17)(H,18,19)/t4-,6-,7-,8-,11-/m0/s1
InChIKeyVUNWODCAVJFFDG-PBCZRHJCSA-N
MW272.26 g/mol
LogP-2.01
Rot. Bonds5

About (1S,2S,4S,5R,6R)-2-(3-aminopropanoylamino)-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1S,2S,4S,5R,6R)-2-(3-aminopropanoylamino)-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 10448026) has the molecular formula C11H16N2O6 and a molecular weight of 272.26 g/mol. Its IUPAC name is (1S,2S,4S,5R,6R)-2-(3-aminopropanoylamino)-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S,5R,6R)-2-(3-aminopropanoylamino)-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID10448026
Molecular FormulaC11H16N2O6
Molecular Weight272.26 g/mol
Exact Mass272.10
IUPAC Name(1S,2S,4S,5R,6R)-2-(3-aminopropanoylamino)-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESNCCC(=O)N[C@@]1(C(=O)O)C[C@H](O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C11H16N2O6/c12-2-1-5(15)13-11(10(18)19)3-4(14)6-7(8(6)11)9(16)17/h4,6-8,14H,1-3,12H2,(H,13,15)(H,16,17)(H,18,19)/t4-,6-,7-,8-,11-/m0/s1
InChIKeyVUNWODCAVJFFDG-PBCZRHJCSA-N
XLogP-2.01
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-2.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6R)-2-(3-aminopropanoylamino)-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1S,2S,4S,5R,6R)-2-(3-aminopropanoylamino)-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 10448026) is (1S,2S,4S,5R,6R)-2-(3-aminopropanoylamino)-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1S,2S,4S,5R,6R)-2-(3-aminopropanoylamino)-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1S,2S,4S,5R,6R)-2-(3-aminopropanoylamino)-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid is NCCC(=O)N[C@@]1(C(=O)O)C[C@H](O)[C@H]2[C@H](C(=O)O)[C@H]21.
What is the InChIKey of (1S,2S,4S,5R,6R)-2-(3-aminopropanoylamino)-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is VUNWODCAVJFFDG-PBCZRHJCSA-N. The full InChI is InChI=1S/C11H16N2O6/c12-2-1-5(15)13-11(10(18)19)3-4(14)6-7(8(6)11)9(16)17/h4,6-8,14H,1-3,12H2,(H,13,15)(H,16,17)(H,18,19)/t4-,6-,7-,8-,11-/m0/s1.
What are the key properties of (1S,2S,4S,5R,6R)-2-(3-aminopropanoylamino)-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1S,2S,4S,5R,6R)-2-(3-aminopropanoylamino)-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 272.26 g/mol, XLogP of -2.01, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6R)-2-(3-aminopropanoylamino)-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 10448026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).