2-[5-acetamido-2-(carboxymethoxy)phenyl]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C24H32N4O14 — CID 15236527

IUPAC2-[5-acetamido-2-(carboxymethoxy)phenyl]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESCC(=O)Nc1ccc(OCC(=O)O)c(C(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C24H32N4O14/c1-14(29)25-15-2-3-17(42-13-22(38)39)16(8-15)23(24(40)41)28(6-4-26(9-18(30)31)10-19(32)33)7-5-27(11-20(34)35)12-21(36)37/h2-3,8,23H,4-7,9-13H2,1H3,(H,25,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)
InChIKeyCBGRFYNKEXGMHS-UHFFFAOYSA-N
MW600.53 g/mol
LogP-1.52
Rot. Bonds21

About 2-[5-acetamido-2-(carboxymethoxy)phenyl]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[5-acetamido-2-(carboxymethoxy)phenyl]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 15236527) has the molecular formula C24H32N4O14 and a molecular weight of 600.53 g/mol. Its IUPAC name is 2-[5-acetamido-2-(carboxymethoxy)phenyl]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[5-acetamido-2-(carboxymethoxy)phenyl]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
PubChem CID15236527
Molecular FormulaC24H32N4O14
Molecular Weight600.53 g/mol
Exact Mass600.19
IUPAC Name2-[5-acetamido-2-(carboxymethoxy)phenyl]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESCC(=O)Nc1ccc(OCC(=O)O)c(C(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C24H32N4O14/c1-14(29)25-15-2-3-17(42-13-22(38)39)16(8-15)23(24(40)41)28(6-4-26(9-18(30)31)10-19(32)33)7-5-27(11-20(34)35)12-21(36)37/h2-3,8,23H,4-7,9-13H2,1H3,(H,25,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)
InChIKeyCBGRFYNKEXGMHS-UHFFFAOYSA-N
XLogP-1.52
TPSA271.85 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.53
LogP ≤ 5-1.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[5-amino-2-(carboxymethoxy)phenyl]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 15236524
2-[5-acetamido-2-(carboxymethoxy)phenyl]acetic acid
CID 142628351
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
2-(2-acetamido-4-chlorophenoxy)acetic acid
CID 59772130
(2S)-2-(4-acetamido-2-chlorophenoxy)propanoic acid
CID 67926622
2-[(3,4-diethoxyphenyl)carbamoyloxy]propanoic acid
CID 86079719
N-(3-amino-4-ethoxyphenyl)acetamide
CID 28207
2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid
CID 15907989
2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid
CID 28692152
N-[3-(1-bromopropoxy)-4-methoxyphenyl]acetamide
CID 22457109
N-[3-(aminomethyl)-4-ethoxyphenyl]acetamide
CID 63755124
2-[4-(propan-2-yloxycarbonylamino)phenoxy]acetic acid
CID 63772697

Frequently Asked Questions

What is the IUPAC name of 2-[5-acetamido-2-(carboxymethoxy)phenyl]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[5-acetamido-2-(carboxymethoxy)phenyl]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 15236527) is 2-[5-acetamido-2-(carboxymethoxy)phenyl]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[5-acetamido-2-(carboxymethoxy)phenyl]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[5-acetamido-2-(carboxymethoxy)phenyl]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is CC(=O)Nc1ccc(OCC(=O)O)c(C(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[5-acetamido-2-(carboxymethoxy)phenyl]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The InChIKey is CBGRFYNKEXGMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O14/c1-14(29)25-15-2-3-17(42-13-22(38)39)16(8-15)23(24(40)41)28(6-4-26(9-18(30)31)10-19(32)33)7-5-27(11-20(34)35)12-21(36)37/h2-3,8,23H,4-7,9-13H2,1H3,(H,25,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41).
What are the key properties of 2-[5-acetamido-2-(carboxymethoxy)phenyl]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
2-[5-acetamido-2-(carboxymethoxy)phenyl]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 600.53 g/mol, XLogP of -1.52, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetamido-2-(carboxymethoxy)phenyl]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 15236527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).