2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride

C13H16ClNO6 — CID 138399318

IUPAC2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride
SMILESCl.NC(Cc1ccc(CC(=O)O)c(CC(=O)O)c1)C(=O)O
InChIInChI=1S/C13H15NO6.ClH/c14-10(13(19)20)4-7-1-2-8(5-11(15)16)9(3-7)6-12(17)18;/h1-3,10H,4-6,14H2,(H,15,16)(H,17,18)(H,19,20);1H
InChIKeySXKMZEFRTCNFLX-UHFFFAOYSA-N
MW317.73 g/mol
LogP0.32
Rot. Bonds7

About 2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride

2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride (PubChem CID 138399318) has the molecular formula C13H16ClNO6 and a molecular weight of 317.73 g/mol. Its IUPAC name is 2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride
PubChem CID138399318
Molecular FormulaC13H16ClNO6
Molecular Weight317.73 g/mol
Exact Mass317.07
IUPAC Name2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride
SMILESCl.NC(Cc1ccc(CC(=O)O)c(CC(=O)O)c1)C(=O)O
InChIInChI=1S/C13H15NO6.ClH/c14-10(13(19)20)4-7-1-2-8(5-11(15)16)9(3-7)6-12(17)18;/h1-3,10H,4-6,14H2,(H,15,16)(H,17,18)(H,19,20);1H
InChIKeySXKMZEFRTCNFLX-UHFFFAOYSA-N
XLogP0.32
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[4-(carboxymethyl)phenyl]propanoic acid;hydrochloride
CID 73014170
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CID 66974739
(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 10081872
2-amino-3-[3-(2-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 90660840
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
(2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid
CID 88757586
(2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid
CID 70486042
(2S)-2-amino-3-[3-(fluoromethyl)-4-methylphenyl]propanoic acid
CID 144937817

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride (CID 138399318) is 2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride is Cl.NC(Cc1ccc(CC(=O)O)c(CC(=O)O)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride?
The InChIKey is SXKMZEFRTCNFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6.ClH/c14-10(13(19)20)4-7-1-2-8(5-11(15)16)9(3-7)6-12(17)18;/h1-3,10H,4-6,14H2,(H,15,16)(H,17,18)(H,19,20);1H.
What are the key properties of 2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride?
2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride has a molecular weight of 317.73 g/mol, XLogP of 0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 138399318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).