2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid

C25H29N5O3 — CID 121454741

IUPAC2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCC(C)[C@@H](CNC(=O)c1ccc(CC(N)C(=O)O)cc1)c1ccc(-c2cnc(N)nc2)cc1
InChIInChI=1S/C25H29N5O3/c1-15(2)21(18-9-7-17(8-10-18)20-12-29-25(27)30-13-20)14-28-23(31)19-5-3-16(4-6-19)11-22(26)24(32)33/h3-10,12-13,15,21-22H,11,14,26H2,1-2H3,(H,28,31)(H,32,33)(H2,27,29,30)/t21-,22?/m1/s1
InChIKeyFESFTLLRGPSRNH-ZMFCMNQTSA-N
MW447.54 g/mol
LogP2.85
Rot. Bonds9

About 2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid

2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 121454741) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid
PubChem CID121454741
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCC(C)[C@@H](CNC(=O)c1ccc(CC(N)C(=O)O)cc1)c1ccc(-c2cnc(N)nc2)cc1
InChIInChI=1S/C25H29N5O3/c1-15(2)21(18-9-7-17(8-10-18)20-12-29-25(27)30-13-20)14-28-23(31)19-5-3-16(4-6-19)11-22(26)24(32)33/h3-10,12-13,15,21-22H,11,14,26H2,1-2H3,(H,28,31)(H,32,33)(H2,27,29,30)/t21-,22?/m1/s1
InChIKeyFESFTLLRGPSRNH-ZMFCMNQTSA-N
XLogP2.85
TPSA144.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
CID 121454766
(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
CID 121454938
2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 121454859
(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid
CID 121454710
(2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid
CID 121454841
5-[4-(2-methylpentan-3-yl)phenyl]pyrimidin-2-amine
CID 145116253
(2R)-2-amino-3-[4-[[(2R)-2-cyclopentyl-2-[4-[4-(hydroxymethyl)phenyl]phenyl]ethyl]carbamoyl]phenyl]propanoic acid
CID 121454758
(2S)-2-amino-3-[4-[(4-phenylbenzoyl)amino]phenyl]propanoic acid
CID 58987459
2-amino-N-(3-methyl-2-phenylbutyl)-3-phenylpropanamide;hydrochloride
CID 119294110
2-amino-3-[(4-methylbenzoyl)amino]propanoic acid
CID 69303250
2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride
CID 19776350
(2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid
CID 146352515

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 121454741) is 2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid is CC(C)[C@@H](CNC(=O)c1ccc(CC(N)C(=O)O)cc1)c1ccc(-c2cnc(N)nc2)cc1.
What is the InChIKey of 2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is FESFTLLRGPSRNH-ZMFCMNQTSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-15(2)21(18-9-7-17(8-10-18)20-12-29-25(27)30-13-20)14-28-23(31)19-5-3-16(4-6-19)11-22(26)24(32)33/h3-10,12-13,15,21-22H,11,14,26H2,1-2H3,(H,28,31)(H,32,33)(H2,27,29,30)/t21-,22?/m1/s1.
What are the key properties of 2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 447.54 g/mol, XLogP of 2.85, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 121454741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).