(2S,3R)-3-hydroxy-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid

C11H18N2O4 — CID 104966481

IUPAC(2S,3R)-3-hydroxy-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
SMILESC#CCN(CCC)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C11H18N2O4/c1-4-6-13(7-5-2)11(17)12-9(8(3)14)10(15)16/h1,8-9,14H,5-7H2,2-3H3,(H,12,17)(H,15,16)/t8-,9+/m1/s1
InChIKeyHCRKOBBQQPZKOQ-BDAKNGLRSA-N
MW242.27 g/mol
LogP-0.12
Rot. Bonds6

About (2S,3R)-3-hydroxy-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid (PubChem CID 104966481) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
PubChem CID104966481
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name(2S,3R)-3-hydroxy-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
SMILESC#CCN(CCC)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C11H18N2O4/c1-4-6-13(7-5-2)11(17)12-9(8(3)14)10(15)16/h1,8-9,14H,5-7H2,2-3H3,(H,12,17)(H,15,16)/t8-,9+/m1/s1
InChIKeyHCRKOBBQQPZKOQ-BDAKNGLRSA-N
XLogP-0.12
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid (CID 104966481) is (2S,3R)-3-hydroxy-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid is C#CCN(CCC)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid?
The InChIKey is HCRKOBBQQPZKOQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-4-6-13(7-5-2)11(17)12-9(8(3)14)10(15)16/h1,8-9,14H,5-7H2,2-3H3,(H,12,17)(H,15,16)/t8-,9+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid has a molecular weight of 242.27 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 104966481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).