2-[[2-[bis(carboxymethyl)amino]-7-(dibutylamino)-7-oxoheptyl]-[2-[carboxymethyl(phosphanylmethyl)amino]ethyl]amino]acetic acid

C26H49N4O9P — CID 144585316

IUPAC2-[[2-[bis(carboxymethyl)amino]-7-(dibutylamino)-7-oxoheptyl]-[2-[carboxymethyl(phosphanylmethyl)amino]ethyl]amino]acetic acid
SMILESCCCCN(CCCC)C(=O)CCCCC(CN(CCN(CP)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C26H49N4O9P/c1-3-5-11-29(12-6-4-2)22(31)10-8-7-9-21(30(18-25(36)37)19-26(38)39)15-27(16-23(32)33)13-14-28(20-40)17-24(34)35/h21H,3-20,40H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyVDPPXZVJDURZEF-UHFFFAOYSA-N
MW592.67 g/mol
LogP1.42
Rot. Bonds26

About 2-[[2-[bis(carboxymethyl)amino]-7-(dibutylamino)-7-oxoheptyl]-[2-[carboxymethyl(phosphanylmethyl)amino]ethyl]amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-7-(dibutylamino)-7-oxoheptyl]-[2-[carboxymethyl(phosphanylmethyl)amino]ethyl]amino]acetic acid (PubChem CID 144585316) has the molecular formula C26H49N4O9P and a molecular weight of 592.67 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-7-(dibutylamino)-7-oxoheptyl]-[2-[carboxymethyl(phosphanylmethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis(carboxymethyl)amino]-7-(dibutylamino)-7-oxoheptyl]-[2-[carboxymethyl(phosphanylmethyl)amino]ethyl]amino]acetic acid
PubChem CID144585316
Molecular FormulaC26H49N4O9P
Molecular Weight592.67 g/mol
Exact Mass592.32
IUPAC Name2-[[2-[bis(carboxymethyl)amino]-7-(dibutylamino)-7-oxoheptyl]-[2-[carboxymethyl(phosphanylmethyl)amino]ethyl]amino]acetic acid
SMILESCCCCN(CCCC)C(=O)CCCCC(CN(CCN(CP)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C26H49N4O9P/c1-3-5-11-29(12-6-4-2)22(31)10-8-7-9-21(30(18-25(36)37)19-26(38)39)15-27(16-23(32)33)13-14-28(20-40)17-24(34)35/h21H,3-20,40H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyVDPPXZVJDURZEF-UHFFFAOYSA-N
XLogP1.42
TPSA179.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.67
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 134372222
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CID 10278870
2-[butyl(octadecanoyl)amino]acetic acid
CID 175340712
2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 25184229
2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 24882822
2-[octadecanoyl(pentyl)amino]acetic acid
CID 175340865
2-[hexadecyl(nonanoyl)amino]acetic acid
CID 138918698
2-[carboxymethyl(heptan-3-yl)amino]acetic acid
CID 65065837
2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]ethyl]amino]acetic acid;propan-1-amine
CID 143996964
N-butyl-N-octyldecanamide
CID 18913402
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid
CID 24882778
2-[6-fluorodecanoyl(propyl)amino]acetic acid
CID 101279880

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-7-(dibutylamino)-7-oxoheptyl]-[2-[carboxymethyl(phosphanylmethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-7-(dibutylamino)-7-oxoheptyl]-[2-[carboxymethyl(phosphanylmethyl)amino]ethyl]amino]acetic acid (CID 144585316) is 2-[[2-[bis(carboxymethyl)amino]-7-(dibutylamino)-7-oxoheptyl]-[2-[carboxymethyl(phosphanylmethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-7-(dibutylamino)-7-oxoheptyl]-[2-[carboxymethyl(phosphanylmethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-7-(dibutylamino)-7-oxoheptyl]-[2-[carboxymethyl(phosphanylmethyl)amino]ethyl]amino]acetic acid is CCCCN(CCCC)C(=O)CCCCC(CN(CCN(CP)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-7-(dibutylamino)-7-oxoheptyl]-[2-[carboxymethyl(phosphanylmethyl)amino]ethyl]amino]acetic acid?
The InChIKey is VDPPXZVJDURZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N4O9P/c1-3-5-11-29(12-6-4-2)22(31)10-8-7-9-21(30(18-25(36)37)19-26(38)39)15-27(16-23(32)33)13-14-28(20-40)17-24(34)35/h21H,3-20,40H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-7-(dibutylamino)-7-oxoheptyl]-[2-[carboxymethyl(phosphanylmethyl)amino]ethyl]amino]acetic acid?
2-[[2-[bis(carboxymethyl)amino]-7-(dibutylamino)-7-oxoheptyl]-[2-[carboxymethyl(phosphanylmethyl)amino]ethyl]amino]acetic acid has a molecular weight of 592.67 g/mol, XLogP of 1.42, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(carboxymethyl)amino]-7-(dibutylamino)-7-oxoheptyl]-[2-[carboxymethyl(phosphanylmethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 144585316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).