2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid

C24H36N4O7 — CID 18506521

IUPAC2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid
SMILESCC(C)(C)COC(=O)NC(CNC(=O)c1ccc(OCCNC2=NCCCCC2)cc1O)C(=O)O
InChIInChI=1S/C24H36N4O7/c1-24(2,3)15-35-23(33)28-18(22(31)32)14-27-21(30)17-9-8-16(13-19(17)29)34-12-11-26-20-7-5-4-6-10-25-20/h8-9,13,18,29H,4-7,10-12,14-15H2,1-3H3,(H,25,26)(H,27,30)(H,28,33)(H,31,32)
InChIKeyLXJLXOJYPSWLBG-UHFFFAOYSA-N
MW492.57 g/mol
LogP2.29
Rot. Bonds10

About 2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid

2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid (PubChem CID 18506521) has the molecular formula C24H36N4O7 and a molecular weight of 492.57 g/mol. Its IUPAC name is 2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid
PubChem CID18506521
Molecular FormulaC24H36N4O7
Molecular Weight492.57 g/mol
Exact Mass492.26
IUPAC Name2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid
SMILESCC(C)(C)COC(=O)NC(CNC(=O)c1ccc(OCCNC2=NCCCCC2)cc1O)C(=O)O
InChIInChI=1S/C24H36N4O7/c1-24(2,3)15-35-23(33)28-18(22(31)32)14-27-21(30)17-9-8-16(13-19(17)29)34-12-11-26-20-7-5-4-6-10-25-20/h8-9,13,18,29H,4-7,10-12,14-15H2,1-3H3,(H,25,26)(H,27,30)(H,28,33)(H,31,32)
InChIKeyLXJLXOJYPSWLBG-UHFFFAOYSA-N
XLogP2.29
TPSA158.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 10288753
2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
CID 70035868
(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(octoxycarbonylamino)propanoic acid
CID 10289360
(2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 10173873
(2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid
CID 10288314
(2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 10218453
(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid
CID 70073451
(2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 54204255
(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid
CID 10289224
propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate
CID 57324101
(2S)-3-[[2-hydroxy-4-[2-(pyridin-3-ylmethylcarbamoylamino)ethoxy]benzoyl]amino]-2-(prop-2-ynoxycarbonylamino)propanoic acid
CID 57060560
(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid
CID 57252421

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid (CID 18506521) is 2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid is CC(C)(C)COC(=O)NC(CNC(=O)c1ccc(OCCNC2=NCCCCC2)cc1O)C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid?
The InChIKey is LXJLXOJYPSWLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O7/c1-24(2,3)15-35-23(33)28-18(22(31)32)14-27-21(30)17-9-8-16(13-19(17)29)34-12-11-26-20-7-5-4-6-10-25-20/h8-9,13,18,29H,4-7,10-12,14-15H2,1-3H3,(H,25,26)(H,27,30)(H,28,33)(H,31,32).
What are the key properties of 2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid?
2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid has a molecular weight of 492.57 g/mol, XLogP of 2.29, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 18506521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).