2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid

C21H31N3O10 — CID 101488655

IUPAC2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)[C@H](CO)CN(Cc1ccccc1)C[C@@H](CO)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C21H31N3O10/c25-13-16(23(9-18(27)28)10-19(29)30)7-22(6-15-4-2-1-3-5-15)8-17(14-26)24(11-20(31)32)12-21(33)34/h1-5,16-17,25-26H,6-14H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/t16-,17-/m0/s1
InChIKeyTUCKIZVTUQQDPB-IRXDYDNUSA-N
MW485.49 g/mol
LogP-1.85
Rot. Bonds18

About 2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid

2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid (PubChem CID 101488655) has the molecular formula C21H31N3O10 and a molecular weight of 485.49 g/mol. Its IUPAC name is 2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid
PubChem CID101488655
Molecular FormulaC21H31N3O10
Molecular Weight485.49 g/mol
Exact Mass485.20
IUPAC Name2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)[C@H](CO)CN(Cc1ccccc1)C[C@@H](CO)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C21H31N3O10/c25-13-16(23(9-18(27)28)10-19(29)30)7-22(6-15-4-2-1-3-5-15)8-17(14-26)24(11-20(31)32)12-21(33)34/h1-5,16-17,25-26H,6-14H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/t16-,17-/m0/s1
InChIKeyTUCKIZVTUQQDPB-IRXDYDNUSA-N
XLogP-1.85
TPSA199.38 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 5-1.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron
CID 162301284
2-[[(2R)-2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid
CID 58212128
disodium;2-[[1-[[2-[carboxylatomethyl(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetate
CID 139779911
2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 71124772
3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid
CID 82327539
2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid
CID 11445219
(2R)-2-(dibenzylamino)butane-1,4-diol
CID 122547944
2-[benzyl(2,2-dimethylpropyl)amino]acetic acid
CID 119135307
2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid
CID 58203342
2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid
CID 156632767
2-[benzyl-[methoxy(phenyl)methyl]amino]acetic acid
CID 174418902
2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid
CID 139578405

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid (CID 101488655) is 2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)[C@H](CO)CN(Cc1ccccc1)C[C@@H](CO)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid?
The InChIKey is TUCKIZVTUQQDPB-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H31N3O10/c25-13-16(23(9-18(27)28)10-19(29)30)7-22(6-15-4-2-1-3-5-15)8-17(14-26)24(11-20(31)32)12-21(33)34/h1-5,16-17,25-26H,6-14H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/t16-,17-/m0/s1.
What are the key properties of 2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid?
2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid has a molecular weight of 485.49 g/mol, XLogP of -1.85, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 101488655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).