2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid

C16H21N5O7 — CID 70035868

IUPAC2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
SMILESO=C(O)NC(CNC(=O)c1ccc(OCCNC2=NCCN2)cc1O)C(=O)O
InChIInChI=1S/C16H21N5O7/c22-12-7-9(28-6-5-19-15-17-3-4-18-15)1-2-10(12)13(23)20-8-11(14(24)25)21-16(26)27/h1-2,7,11,21-22H,3-6,8H2,(H,20,23)(H,24,25)(H,26,27)(H2,17,18,19)
InChIKeyZMICYTUPRVLEBQ-UHFFFAOYSA-N
MW395.37 g/mol
LogP-1.23
Rot. Bonds9

About 2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid

2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid (PubChem CID 70035868) has the molecular formula C16H21N5O7 and a molecular weight of 395.37 g/mol. Its IUPAC name is 2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
PubChem CID70035868
Molecular FormulaC16H21N5O7
Molecular Weight395.37 g/mol
Exact Mass395.14
IUPAC Name2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
SMILESO=C(O)NC(CNC(=O)c1ccc(OCCNC2=NCCN2)cc1O)C(=O)O
InChIInChI=1S/C16H21N5O7/c22-12-7-9(28-6-5-19-15-17-3-4-18-15)1-2-10(12)13(23)20-8-11(14(24)25)21-16(26)27/h1-2,7,11,21-22H,3-6,8H2,(H,20,23)(H,24,25)(H,26,27)(H2,17,18,19)
InChIKeyZMICYTUPRVLEBQ-UHFFFAOYSA-N
XLogP-1.23
TPSA181.61 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.37
LogP ≤ 5-1.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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)-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
(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid
CID 70073451
propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate
CID 57324101
ethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid
CID 142022526
3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-2,2-bis(3-phenylprop-2-enoylamino)propanoic acid
CID 57283942
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
(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 10288753
(2R)-2-methyl-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 59042636
(2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 10173873

Frequently Asked Questions

What is the IUPAC name of 2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid?
The IUPAC name of 2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid (CID 70035868) is 2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid.
What is the SMILES notation for 2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid?
The canonical SMILES for 2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid is O=C(O)NC(CNC(=O)c1ccc(OCCNC2=NCCN2)cc1O)C(=O)O.
What is the InChIKey of 2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid?
The InChIKey is ZMICYTUPRVLEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O7/c22-12-7-9(28-6-5-19-15-17-3-4-18-15)1-2-10(12)13(23)20-8-11(14(24)25)21-16(26)27/h1-2,7,11,21-22H,3-6,8H2,(H,20,23)(H,24,25)(H,26,27)(H2,17,18,19).
What are the key properties of 2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid?
2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid has a molecular weight of 395.37 g/mol, XLogP of -1.23, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid is sourced from PubChem (CID 70035868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).