2-[[(2S)-2-(chloroamino)-3-hydroxypropanoyl]amino]acetic acid

C5H9ClN2O4 — CID 131851142

IUPAC2-[[(2S)-2-(chloroamino)-3-hydroxypropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](CO)NCl
InChIInChI=1S/C5H9ClN2O4/c6-8-3(2-9)5(12)7-1-4(10)11/h3,8-9H,1-2H2,(H,7,12)(H,10,11)/t3-/m0/s1
InChIKeyHXTANWGZMFEFCF-VKHMYHEASA-N
MW196.59 g/mol
LogP-1.71
Rot. Bonds5

About 2-[[(2S)-2-(chloroamino)-3-hydroxypropanoyl]amino]acetic acid

2-[[(2S)-2-(chloroamino)-3-hydroxypropanoyl]amino]acetic acid (PubChem CID 131851142) has the molecular formula C5H9ClN2O4 and a molecular weight of 196.59 g/mol. Its IUPAC name is 2-[[(2S)-2-(chloroamino)-3-hydroxypropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(chloroamino)-3-hydroxypropanoyl]amino]acetic acid
PubChem CID131851142
Molecular FormulaC5H9ClN2O4
Molecular Weight196.59 g/mol
Exact Mass196.03
IUPAC Name2-[[(2S)-2-(chloroamino)-3-hydroxypropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](CO)NCl
InChIInChI=1S/C5H9ClN2O4/c6-8-3(2-9)5(12)7-1-4(10)11/h3,8-9H,1-2H2,(H,7,12)(H,10,11)/t3-/m0/s1
InChIKeyHXTANWGZMFEFCF-VKHMYHEASA-N
XLogP-1.71
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 177460620
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid
CID 18743107
2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid
CID 18490644
2-[[2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 71358180
2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetic acid
CID 3246319
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18297703
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid
CID 18745403
2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175824631
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 10025121
2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 175691421
3-amino-4-[[1-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251996
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18238796

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(chloroamino)-3-hydroxypropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-(chloroamino)-3-hydroxypropanoyl]amino]acetic acid (CID 131851142) is 2-[[(2S)-2-(chloroamino)-3-hydroxypropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-(chloroamino)-3-hydroxypropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-(chloroamino)-3-hydroxypropanoyl]amino]acetic acid is O=C(O)CNC(=O)[C@H](CO)NCl.
What is the InChIKey of 2-[[(2S)-2-(chloroamino)-3-hydroxypropanoyl]amino]acetic acid?
The InChIKey is HXTANWGZMFEFCF-VKHMYHEASA-N. The full InChI is InChI=1S/C5H9ClN2O4/c6-8-3(2-9)5(12)7-1-4(10)11/h3,8-9H,1-2H2,(H,7,12)(H,10,11)/t3-/m0/s1.
What are the key properties of 2-[[(2S)-2-(chloroamino)-3-hydroxypropanoyl]amino]acetic acid?
2-[[(2S)-2-(chloroamino)-3-hydroxypropanoyl]amino]acetic acid has a molecular weight of 196.59 g/mol, XLogP of -1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(chloroamino)-3-hydroxypropanoyl]amino]acetic acid is sourced from PubChem (CID 131851142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).