(2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid

C21H25N5O7 — CID 10173873

IUPAC(2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
SMILESC=CCCOC(=O)N[C@@H](CNC(=O)c1ccc(OCCNc2ncccn2)cc1O)C(=O)O
InChIInChI=1S/C21H25N5O7/c1-2-3-10-33-21(31)26-16(19(29)30)13-25-18(28)15-6-5-14(12-17(15)27)32-11-9-24-20-22-7-4-8-23-20/h2,4-8,12,16,27H,1,3,9-11,13H2,(H,25,28)(H,26,31)(H,29,30)(H,22,23,24)/t16-/m0/s1
InChIKeyVSJFZJKIUHJGOM-INIZCTEOSA-N
MW459.46 g/mol
LogP1.16
Rot. Bonds13

About (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid

(2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid (PubChem CID 10173873) has the molecular formula C21H25N5O7 and a molecular weight of 459.46 g/mol. Its IUPAC name is (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
PubChem CID10173873
Molecular FormulaC21H25N5O7
Molecular Weight459.46 g/mol
Exact Mass459.18
IUPAC Name(2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
SMILESC=CCCOC(=O)N[C@@H](CNC(=O)c1ccc(OCCNc2ncccn2)cc1O)C(=O)O
InChIInChI=1S/C21H25N5O7/c1-2-3-10-33-21(31)26-16(19(29)30)13-25-18(28)15-6-5-14(12-17(15)27)32-11-9-24-20-22-7-4-8-23-20/h2,4-8,12,16,27H,1,3,9-11,13H2,(H,25,28)(H,26,31)(H,29,30)(H,22,23,24)/t16-/m0/s1
InChIKeyVSJFZJKIUHJGOM-INIZCTEOSA-N
XLogP1.16
TPSA172.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 10288753
(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(octoxycarbonylamino)propanoic acid
CID 10289360
(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
(2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid
CID 10288314
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
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-(pyridin-3-ylmethylcarbamoylamino)ethoxy]benzoyl]amino]-2-(prop-2-ynoxycarbonylamino)propanoic acid
CID 57060560
(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-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid
CID 91439182
(2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 54204255
(2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
CID 57040700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid (CID 10173873) is (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid is C=CCCOC(=O)N[C@@H](CNC(=O)c1ccc(OCCNc2ncccn2)cc1O)C(=O)O.
What is the InChIKey of (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid?
The InChIKey is VSJFZJKIUHJGOM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N5O7/c1-2-3-10-33-21(31)26-16(19(29)30)13-25-18(28)15-6-5-14(12-17(15)27)32-11-9-24-20-22-7-4-8-23-20/h2,4-8,12,16,27H,1,3,9-11,13H2,(H,25,28)(H,26,31)(H,29,30)(H,22,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid?
(2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid has a molecular weight of 459.46 g/mol, XLogP of 1.16, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10173873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).