(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid

C9H18N2O5 — CID 104965839

IUPAC(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid
SMILESCOCCCNC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C9H18N2O5/c1-6(12)7(8(13)14)11-9(15)10-4-3-5-16-2/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t6-,7+/m1/s1
InChIKeyZFKISGHBGSWFGH-RQJHMYQMSA-N
MW234.25 g/mol
LogP-0.84
Rot. Bonds7

About (2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid (PubChem CID 104965839) has the molecular formula C9H18N2O5 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid
PubChem CID104965839
Molecular FormulaC9H18N2O5
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC Name(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid
SMILESCOCCCNC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C9H18N2O5/c1-6(12)7(8(13)14)11-9(15)10-4-3-5-16-2/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t6-,7+/m1/s1
InChIKeyZFKISGHBGSWFGH-RQJHMYQMSA-N
XLogP-0.84
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid
CID 79009625
(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid
CID 79009826
3-hydroxy-2-(3-propoxypropylcarbamoylamino)butanoic acid
CID 82943538
(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
CID 104965712
2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid
CID 103178187
(2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104966114
2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61202444
2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
2-[(4-ethoxy-4-oxobutyl)carbamoylamino]-3-hydroxybutanoic acid
CID 64575086
(2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340266
(2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid
CID 104966135
(2S)-2-(3-methoxypropylcarbamoylamino)pentanoic acid
CID 107566134

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid (CID 104965839) is (2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid is COCCCNC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid?
The InChIKey is ZFKISGHBGSWFGH-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H18N2O5/c1-6(12)7(8(13)14)11-9(15)10-4-3-5-16-2/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t6-,7+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid has a molecular weight of 234.25 g/mol, XLogP of -0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104965839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).