(2S)-2-[1-carboxyethyl(carboxymethyl)amino]-3-hydroxypropanoic acid

C8H13NO7 — CID 139761783

IUPAC(2S)-2-[1-carboxyethyl(carboxymethyl)amino]-3-hydroxypropanoic acid
SMILESCC(C(=O)O)N(CC(=O)O)[C@@H](CO)C(=O)O
InChIInChI=1S/C8H13NO7/c1-4(7(13)14)9(2-6(11)12)5(3-10)8(15)16/h4-5,10H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t4?,5-/m0/s1
InChIKeyZPIVFGZCPDRFDM-AKGZTFGVSA-N
MW235.19 g/mol
LogP-1.71
Rot. Bonds7

About (2S)-2-[1-carboxyethyl(carboxymethyl)amino]-3-hydroxypropanoic acid

(2S)-2-[1-carboxyethyl(carboxymethyl)amino]-3-hydroxypropanoic acid (PubChem CID 139761783) has the molecular formula C8H13NO7 and a molecular weight of 235.19 g/mol. Its IUPAC name is (2S)-2-[1-carboxyethyl(carboxymethyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-carboxyethyl(carboxymethyl)amino]-3-hydroxypropanoic acid
PubChem CID139761783
Molecular FormulaC8H13NO7
Molecular Weight235.19 g/mol
Exact Mass235.07
IUPAC Name(2S)-2-[1-carboxyethyl(carboxymethyl)amino]-3-hydroxypropanoic acid
SMILESCC(C(=O)O)N(CC(=O)O)[C@@H](CO)C(=O)O
InChIInChI=1S/C8H13NO7/c1-4(7(13)14)9(2-6(11)12)5(3-10)8(15)16/h4-5,10H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t4?,5-/m0/s1
InChIKeyZPIVFGZCPDRFDM-AKGZTFGVSA-N
XLogP-1.71
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

trisodium;(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropanoic acid
CID 91979731
2-(dimethylamino)-3-hydroxypropanoic acid;hydrochloride
CID 87309303
2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 87096245
(2S)-2-(dichloroamino)-3-hydroxypropanoic acid
CID 57128286
2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propanoic acid
CID 122536186
2-[bis(2-chloropropyl)amino]-3-hydroxypropanoic acid
CID 22316289
2-[bis(1-carboxyethyl)amino]pentanedioic acid
CID 22280241
2-[[1-(dimethylamino)-1-oxopropan-2-yl]-propan-2-ylamino]acetic acid
CID 60838093
(2S)-2-[bis(carboxymethyl)amino]butanoic acid
CID 18664115
2-[butan-2-yl(propan-2-yl)amino]acetic acid
CID 60839836
2-[bis(carboxymethyl)amino]butanoic acid
CID 22935674
2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
CID 19033802

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-carboxyethyl(carboxymethyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[1-carboxyethyl(carboxymethyl)amino]-3-hydroxypropanoic acid (CID 139761783) is (2S)-2-[1-carboxyethyl(carboxymethyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[1-carboxyethyl(carboxymethyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[1-carboxyethyl(carboxymethyl)amino]-3-hydroxypropanoic acid is CC(C(=O)O)N(CC(=O)O)[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[1-carboxyethyl(carboxymethyl)amino]-3-hydroxypropanoic acid?
The InChIKey is ZPIVFGZCPDRFDM-AKGZTFGVSA-N. The full InChI is InChI=1S/C8H13NO7/c1-4(7(13)14)9(2-6(11)12)5(3-10)8(15)16/h4-5,10H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t4?,5-/m0/s1.
What are the key properties of (2S)-2-[1-carboxyethyl(carboxymethyl)amino]-3-hydroxypropanoic acid?
(2S)-2-[1-carboxyethyl(carboxymethyl)amino]-3-hydroxypropanoic acid has a molecular weight of 235.19 g/mol, XLogP of -1.71, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-carboxyethyl(carboxymethyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 139761783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).