(2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid

C8H14N2O5 — CID 61153507

IUPAC(2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid
SMILESCC(=O)NC(C)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C8H14N2O5/c1-4(9-5(2)12)7(13)10-6(3-11)8(14)15/h4,6,11H,3H2,1-2H3,(H,9,12)(H,10,13)(H,14,15)/t4?,6-/m0/s1
InChIKeyOHDMDPKNKIIBFQ-RZKHNPSRSA-N
MW218.21 g/mol
LogP-1.93
Rot. Bonds5

About (2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid

(2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid (PubChem CID 61153507) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is (2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid
PubChem CID61153507
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name(2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid
SMILESCC(=O)NC(C)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C8H14N2O5/c1-4(9-5(2)12)7(13)10-6(3-11)8(14)15/h4,6,11H,3H2,1-2H3,(H,9,12)(H,10,13)(H,14,15)/t4?,6-/m0/s1
InChIKeyOHDMDPKNKIIBFQ-RZKHNPSRSA-N
XLogP-1.93
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-1.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid
CID 18232597
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 175876842
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoic acid
CID 5488264
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 122223473
(2R)-2-[2-(2,2-dimethylpropanoylamino)propanoylamino]-3-hydroxypropanoic acid
CID 80750475
2-(2-acetamidopropanoylamino)hexanoic acid
CID 43469646
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246522
2-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxypropanoic acid
CID 22702472
3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141364905
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid
CID 121225479

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid (CID 61153507) is (2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid is CC(=O)NC(C)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid?
The InChIKey is OHDMDPKNKIIBFQ-RZKHNPSRSA-N. The full InChI is InChI=1S/C8H14N2O5/c1-4(9-5(2)12)7(13)10-6(3-11)8(14)15/h4,6,11H,3H2,1-2H3,(H,9,12)(H,10,13)(H,14,15)/t4?,6-/m0/s1.
What are the key properties of (2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid?
(2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid has a molecular weight of 218.21 g/mol, XLogP of -1.93, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid is sourced from PubChem (CID 61153507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).