(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid

C8H14N2O5 — CID 61152892

IUPAC(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESCC(=O)N(C)CC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C8H14N2O5/c1-5(12)10(2)3-7(13)9-6(4-11)8(14)15/h6,11H,3-4H2,1-2H3,(H,9,13)(H,14,15)/t6-/m0/s1
InChIKeyBXADPIWEPDIMOV-LURJTMIESA-N
MW218.21 g/mol
LogP-1.97
Rot. Bonds5

About (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 61152892) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID61152892
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESCC(=O)N(C)CC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C8H14N2O5/c1-5(12)10(2)3-7(13)9-6(4-11)8(14)15/h6,11H,3-4H2,1-2H3,(H,9,13)(H,14,15)/t6-/m0/s1
InChIKeyBXADPIWEPDIMOV-LURJTMIESA-N
XLogP-1.97
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-1.97
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
(2R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]hexanedioic acid
CID 107831537
3-hydroxy-2-(propanoylamino)propanoic acid
CID 11845678
(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3,3-dimethylbutanoic acid
CID 61144518
(2S,3R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxybutanoic acid
CID 104964394
(2R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3,3-dimethylbutanoic acid
CID 93054882
(2R)-2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 80757079
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357
(2S)-3-hydroxy-2-(4-methylpentanoylamino)propanoic acid
CID 28778534
(2R)-3-hydroxy-2-[[2-hydroxypropyl(methyl)carbamoyl]amino]propanoic acid
CID 80757694
methyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate
CID 56817538
5-[[2-[acetyl(methyl)amino]acetyl]amino]-2-methylpentanoic acid
CID 104681859

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid (CID 61152892) is (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid is CC(=O)N(C)CC(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is BXADPIWEPDIMOV-LURJTMIESA-N. The full InChI is InChI=1S/C8H14N2O5/c1-5(12)10(2)3-7(13)9-6(4-11)8(14)15/h6,11H,3-4H2,1-2H3,(H,9,13)(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 218.21 g/mol, XLogP of -1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61152892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).