2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid

C11H13ClN2O4 — CID 177460620

IUPAC2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCl
InChIInChI=1S/C11H13ClN2O4/c12-14-9(11(18)13-6-10(16)17)5-7-1-3-8(15)4-2-7/h1-4,9,14-15H,5-6H2,(H,13,18)(H,16,17)/t9-/m0/s1
InChIKeyRCCNZQIHSYHTCX-VIFPVBQESA-N
MW272.69 g/mol
LogP0.25
Rot. Bonds6

About 2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid

2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (PubChem CID 177460620) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
PubChem CID177460620
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCl
InChIInChI=1S/C11H13ClN2O4/c12-14-9(11(18)13-6-10(16)17)5-7-1-3-8(15)4-2-7/h1-4,9,14-15H,5-6H2,(H,13,18)(H,16,17)/t9-/m0/s1
InChIKeyRCCNZQIHSYHTCX-VIFPVBQESA-N
XLogP0.25
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 50.25
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

3-amino-4-[[1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18254053
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18492200
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18743467
3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18239792
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18742668
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18485109
4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18234934
2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 100946272
2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid;butane;propane
CID 144964446
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18744345
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19951512
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 22655237

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (CID 177460620) is 2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid is O=C(O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCl.
What is the InChIKey of 2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
The InChIKey is RCCNZQIHSYHTCX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13ClN2O4/c12-14-9(11(18)13-6-10(16)17)5-7-1-3-8(15)4-2-7/h1-4,9,14-15H,5-6H2,(H,13,18)(H,16,17)/t9-/m0/s1.
What are the key properties of 2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid has a molecular weight of 272.69 g/mol, XLogP of 0.25, 6 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-(4-hydroxyphenyl)propanoyl]amino]acetic acid is sourced from PubChem (CID 177460620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).