(2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid

C9H18N2O4 — CID 104965396

IUPAC(2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid
SMILESCCNCCC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C9H18N2O4/c1-3-10-5-4-7(13)11-8(6(2)12)9(14)15/h6,8,10,12H,3-5H2,1-2H3,(H,11,13)(H,14,15)/t6-,8+/m1/s1
InChIKeyMBMNYYRIGCHSHZ-SVRRBLITSA-N
MW218.25 g/mol
LogP-1.06
Rot. Bonds7

About (2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid (PubChem CID 104965396) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid
PubChem CID104965396
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid
SMILESCCNCCC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C9H18N2O4/c1-3-10-5-4-7(13)11-8(6(2)12)9(14)15/h6,8,10,12H,3-5H2,1-2H3,(H,11,13)(H,14,15)/t6-,8+/m1/s1
InChIKeyMBMNYYRIGCHSHZ-SVRRBLITSA-N
XLogP-1.06
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-1.06
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

(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
CID 88714343
3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052
3-hydroxy-2-(octadecanoylamino)butanoic acid
CID 5033246
(2S)-3-hydroxy-2-(tetradecanoylamino)butanoic acid
CID 90103155
(2R)-2-[3-(ethylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 103927366
2-[(5-amino-4-methylpentanoyl)amino]-3-hydroxybutanoic acid
CID 82012633
(2S)-2-[3-(ethylamino)propanoylamino]pentanoic acid
CID 107565213
6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid
CID 65286188
(2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid
CID 104964904
3-hydroxy-2-(3-methylpentanoylamino)butanoic acid
CID 114873567
2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid
CID 21126350
(2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 104966552

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid (CID 104965396) is (2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid is CCNCCC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid?
The InChIKey is MBMNYYRIGCHSHZ-SVRRBLITSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-3-10-5-4-7(13)11-8(6(2)12)9(14)15/h6,8,10,12H,3-5H2,1-2H3,(H,11,13)(H,14,15)/t6-,8+/m1/s1.
What are the key properties of (2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid has a molecular weight of 218.25 g/mol, XLogP of -1.06, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).