(2S,3R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxybutanoic acid

C9H16N2O5 — CID 104964394

IUPAC(2S,3R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxybutanoic acid
SMILESCC(=O)N(C)CC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C9H16N2O5/c1-5(12)8(9(15)16)10-7(14)4-11(3)6(2)13/h5,8,12H,4H2,1-3H3,(H,10,14)(H,15,16)/t5-,8+/m1/s1
InChIKeyRIHAFADMRAWUCA-XRGYYRRGSA-N
MW232.24 g/mol
LogP-1.59
Rot. Bonds5

About (2S,3R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 104964394) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxybutanoic acid
PubChem CID104964394
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name(2S,3R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxybutanoic acid
SMILESCC(=O)N(C)CC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C9H16N2O5/c1-5(12)8(9(15)16)10-7(14)4-11(3)6(2)13/h5,8,12H,4H2,1-3H3,(H,10,14)(H,15,16)/t5-,8+/m1/s1
InChIKeyRIHAFADMRAWUCA-XRGYYRRGSA-N
XLogP-1.59
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 61155503
(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid
CID 61152892
(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3,3-dimethylbutanoic acid
CID 61144518
(2R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3,3-dimethylbutanoic acid
CID 93054882
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
(2S)-3-[[2-[acetyl(methyl)amino]acetyl]amino]-2-hydroxypropanoic acid
CID 107833506
methyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate
CID 56817538
3-hydroxy-2-(3-methylpentanoylamino)butanoic acid
CID 114873567
(2R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]hexanedioic acid
CID 107831537
(2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid
CID 104964612
2-(2-ethylbutanoylamino)-3-hydroxybutanoic acid
CID 21201077
(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
CID 88714343

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxybutanoic acid (CID 104964394) is (2S,3R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxybutanoic acid is CC(=O)N(C)CC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is RIHAFADMRAWUCA-XRGYYRRGSA-N. The full InChI is InChI=1S/C9H16N2O5/c1-5(12)8(9(15)16)10-7(14)4-11(3)6(2)13/h5,8,12H,4H2,1-3H3,(H,10,14)(H,15,16)/t5-,8+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 232.24 g/mol, XLogP of -1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104964394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).