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

C25H35N5O7 — CID 10289360

IUPAC(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(octoxycarbonylamino)propanoic acid
SMILESCCCCCCCCOC(=O)N[C@@H](CNC(=O)c1ccc(OCCNc2ncccn2)cc1O)C(=O)O
InChIInChI=1S/C25H35N5O7/c1-2-3-4-5-6-7-14-37-25(35)30-20(23(33)34)17-29-22(32)19-10-9-18(16-21(19)31)36-15-13-28-24-26-11-8-12-27-24/h8-12,16,20,31H,2-7,13-15,17H2,1H3,(H,29,32)(H,30,35)(H,33,34)(H,26,27,28)/t20-/m0/s1
InChIKeyLWCLQQVXOGAQML-FQEVSTJZSA-N
MW517.58 g/mol
LogP2.94
Rot. Bonds17

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

(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(octoxycarbonylamino)propanoic acid (PubChem CID 10289360) has the molecular formula C25H35N5O7 and a molecular weight of 517.58 g/mol. Its IUPAC name is (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(octoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(octoxycarbonylamino)propanoic acid
PubChem CID10289360
Molecular FormulaC25H35N5O7
Molecular Weight517.58 g/mol
Exact Mass517.25
IUPAC Name(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(octoxycarbonylamino)propanoic acid
SMILESCCCCCCCCOC(=O)N[C@@H](CNC(=O)c1ccc(OCCNc2ncccn2)cc1O)C(=O)O
InChIInChI=1S/C25H35N5O7/c1-2-3-4-5-6-7-14-37-25(35)30-20(23(33)34)17-29-22(32)19-10-9-18(16-21(19)31)36-15-13-28-24-26-11-8-12-27-24/h8-12,16,20,31H,2-7,13-15,17H2,1H3,(H,29,32)(H,30,35)(H,33,34)(H,26,27,28)/t20-/m0/s1
InChIKeyLWCLQQVXOGAQML-FQEVSTJZSA-N
XLogP2.94
TPSA172.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid
CID 70073451
(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 10288753
(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-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid
CID 10289224
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)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid
CID 57252421
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-(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
octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate
CID 18183900
(2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
CID 57040700
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(octoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(octoxycarbonylamino)propanoic acid (CID 10289360) is (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(octoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(octoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(octoxycarbonylamino)propanoic acid is CCCCCCCCOC(=O)N[C@@H](CNC(=O)c1ccc(OCCNc2ncccn2)cc1O)C(=O)O.
What is the InChIKey of (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(octoxycarbonylamino)propanoic acid?
The InChIKey is LWCLQQVXOGAQML-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H35N5O7/c1-2-3-4-5-6-7-14-37-25(35)30-20(23(33)34)17-29-22(32)19-10-9-18(16-21(19)31)36-15-13-28-24-26-11-8-12-27-24/h8-12,16,20,31H,2-7,13-15,17H2,1H3,(H,29,32)(H,30,35)(H,33,34)(H,26,27,28)/t20-/m0/s1.
What are the key properties of (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(octoxycarbonylamino)propanoic acid?
(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(octoxycarbonylamino)propanoic acid has a molecular weight of 517.58 g/mol, XLogP of 2.94, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(octoxycarbonylamino)propanoic acid is sourced from PubChem (CID 10289360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).