2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid

C25H40N2O5 — CID 170115875

IUPAC2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid
SMILESCC(C)Cc1ccc([C@H](C)C(=O)NCCCCCCCCN(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C25H40N2O5/c1-19(2)16-21-10-12-22(13-11-21)20(3)25(32)26-14-8-6-4-5-7-9-15-27(17-23(28)29)18-24(30)31/h10-13,19-20H,4-9,14-18H2,1-3H3,(H,26,32)(H,28,29)(H,30,31)/t20-/m0/s1
InChIKeyACSZAWHBBPFKKO-FQEVSTJZSA-N
MW448.60 g/mol
LogP3.92
Rot. Bonds17

About 2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid

2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid (PubChem CID 170115875) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid
PubChem CID170115875
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC Name2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid
SMILESCC(C)Cc1ccc([C@H](C)C(=O)NCCCCCCCCN(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C25H40N2O5/c1-19(2)16-21-10-12-22(13-11-21)20(3)25(32)26-14-8-6-4-5-7-9-15-27(17-23(28)29)18-24(30)31/h10-13,19-20H,4-9,14-18H2,1-3H3,(H,26,32)(H,28,29)(H,30,31)/t20-/m0/s1
InChIKeyACSZAWHBBPFKKO-FQEVSTJZSA-N
XLogP3.92
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-ethoxy-2-oxoethyl)-[7-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]heptyl]amino]acetate
CID 170115797
3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid
CID 85049753
(2R)-N-[3-(methylamino)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11482780
2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetic acid
CID 101407950
trimethyl-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propyl]azanium
CID 10274425
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(2-phenylethyl)propanamide
CID 1228331
triethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium
CID 22218584
(2R)-N-[3-(diaminomethylideneamino)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 121452328
N-(3,3-dimethylbutyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 118460057
(2R)-N-ethyl-2-[4-(2-methylpropyl)phenyl]propanamide;molecular hydrogen
CID 166540473
N-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-[4-(2-methylpropyl)phenyl]propanamide;hydrochloride
CID 85078663
(2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 10140177

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid (CID 170115875) is 2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid is CC(C)Cc1ccc([C@H](C)C(=O)NCCCCCCCCN(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid?
The InChIKey is ACSZAWHBBPFKKO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H40N2O5/c1-19(2)16-21-10-12-22(13-11-21)20(3)25(32)26-14-8-6-4-5-7-9-15-27(17-23(28)29)18-24(30)31/h10-13,19-20H,4-9,14-18H2,1-3H3,(H,26,32)(H,28,29)(H,30,31)/t20-/m0/s1.
What are the key properties of 2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid?
2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid has a molecular weight of 448.60 g/mol, XLogP of 3.92, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid is sourced from PubChem (CID 170115875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).