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

C22H30N6O6 — CID 70073451

IUPAC(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid
SMILESCCCCCNC(=O)N[C@@H](CNC(=O)c1ccc(OCCNc2ncccn2)cc1O)C(=O)O
InChIInChI=1S/C22H30N6O6/c1-2-3-4-8-26-22(33)28-17(20(31)32)14-27-19(30)16-7-6-15(13-18(16)29)34-12-11-25-21-23-9-5-10-24-21/h5-7,9-10,13,17,29H,2-4,8,11-12,14H2,1H3,(H,27,30)(H,31,32)(H,23,24,25)(H2,26,28,33)/t17-/m0/s1
InChIKeyMUGHMFWMXOLLTR-KRWDZBQOSA-N
MW474.52 g/mol
LogP1.35
Rot. Bonds14

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

(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid (PubChem CID 70073451) has the molecular formula C22H30N6O6 and a molecular weight of 474.52 g/mol. Its IUPAC name is (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid
PubChem CID70073451
Molecular FormulaC22H30N6O6
Molecular Weight474.52 g/mol
Exact Mass474.22
IUPAC Name(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid
SMILESCCCCCNC(=O)N[C@@H](CNC(=O)c1ccc(OCCNc2ncccn2)cc1O)C(=O)O
InChIInChI=1S/C22H30N6O6/c1-2-3-4-8-26-22(33)28-17(20(31)32)14-27-19(30)16-7-6-15(13-18(16)29)34-12-11-25-21-23-9-5-10-24-21/h5-7,9-10,13,17,29H,2-4,8,11-12,14H2,1H3,(H,27,30)(H,31,32)(H,23,24,25)(H2,26,28,33)/t17-/m0/s1
InChIKeyMUGHMFWMXOLLTR-KRWDZBQOSA-N
XLogP1.35
TPSA174.80 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 51.35
H-Bond Donors ≤ 56
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-(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)-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
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
(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid
CID 57252421
(2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 54204255
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
4-butoxy-N-[3-(diethylamino)propyl]-2-hydroxybenzamide
CID 559588
(2S)-2-[(4-acetylphenyl)carbamoylamino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
CID 57137911

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid (CID 70073451) is (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid is CCCCCNC(=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-(pentylcarbamoylamino)propanoic acid?
The InChIKey is MUGHMFWMXOLLTR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N6O6/c1-2-3-4-8-26-22(33)28-17(20(31)32)14-27-19(30)16-7-6-15(13-18(16)29)34-12-11-25-21-23-9-5-10-24-21/h5-7,9-10,13,17,29H,2-4,8,11-12,14H2,1H3,(H,27,30)(H,31,32)(H,23,24,25)(H2,26,28,33)/t17-/m0/s1.
What are the key properties of (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid?
(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid has a molecular weight of 474.52 g/mol, XLogP of 1.35, 14 rotatable bonds, 6 hydrogen bond donors, and 8 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-(pentylcarbamoylamino)propanoic acid is sourced from PubChem (CID 70073451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).