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

C22H29N5O7 — CID 10288753

IUPAC(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
SMILESCC(C)(C)COC(=O)N[C@@H](CNC(=O)c1ccc(OCCNc2ncccn2)cc1O)C(=O)O
InChIInChI=1S/C22H29N5O7/c1-22(2,3)13-34-21(32)27-16(19(30)31)12-26-18(29)15-6-5-14(11-17(15)28)33-10-9-25-20-23-7-4-8-24-20/h4-8,11,16,28H,9-10,12-13H2,1-3H3,(H,26,29)(H,27,32)(H,30,31)(H,23,24,25)/t16-/m0/s1
InChIKeyMTBVZAGSEJVINU-INIZCTEOSA-N
MW475.50 g/mol
LogP1.63
Rot. Bonds11

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

(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid (PubChem CID 10288753) has the molecular formula C22H29N5O7 and a molecular weight of 475.50 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
PubChem CID10288753
Molecular FormulaC22H29N5O7
Molecular Weight475.50 g/mol
Exact Mass475.21
IUPAC Name(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
SMILESCC(C)(C)COC(=O)N[C@@H](CNC(=O)c1ccc(OCCNc2ncccn2)cc1O)C(=O)O
InChIInChI=1S/C22H29N5O7/c1-22(2,3)13-34-21(32)27-16(19(30)31)12-26-18(29)15-6-5-14(11-17(15)28)33-10-9-25-20-23-7-4-8-24-20/h4-8,11,16,28H,9-10,12-13H2,1-3H3,(H,26,29)(H,27,32)(H,30,31)(H,23,24,25)/t16-/m0/s1
InChIKeyMTBVZAGSEJVINU-INIZCTEOSA-N
XLogP1.63
TPSA172.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 51.63
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-(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
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-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid
CID 70073451
(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid
CID 10289224
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)-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)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
CID 57040700
(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid
CID 57252421

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid (CID 10288753) is (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid is CC(C)(C)COC(=O)N[C@@H](CNC(=O)c1ccc(OCCNc2ncccn2)cc1O)C(=O)O.
What is the InChIKey of (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid?
The InChIKey is MTBVZAGSEJVINU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N5O7/c1-22(2,3)13-34-21(32)27-16(19(30)31)12-26-18(29)15-6-5-14(11-17(15)28)33-10-9-25-20-23-7-4-8-24-20/h4-8,11,16,28H,9-10,12-13H2,1-3H3,(H,26,29)(H,27,32)(H,30,31)(H,23,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid?
(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid has a molecular weight of 475.50 g/mol, XLogP of 1.63, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10288753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).