(2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid

C25H26N4O5 — CID 67353681

IUPAC(2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc4c(c3)CCC4)cc2)no1)C(=O)O
InChIInChI=1S/C25H26N4O5/c1-14(2)22(24(31)32)28-23(30)21-13-20(29-34-21)16-7-9-18(10-8-16)26-25(33)27-19-11-6-15-4-3-5-17(15)12-19/h6-14,22H,3-5H2,1-2H3,(H,28,30)(H,31,32)(H2,26,27,33)/t22-/m0/s1
InChIKeyPSWQRKONCGPTPG-QFIPXVFZSA-N
MW462.51 g/mol
LogP4.31
Rot. Bonds7

About (2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 67353681) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is (2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
PubChem CID67353681
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name(2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc4c(c3)CCC4)cc2)no1)C(=O)O
InChIInChI=1S/C25H26N4O5/c1-14(2)22(24(31)32)28-23(30)21-13-20(29-34-21)16-7-9-18(10-8-16)26-25(33)27-19-11-6-15-4-3-5-17(15)12-19/h6-14,22H,3-5H2,1-2H3,(H,28,30)(H,31,32)(H2,26,27,33)/t22-/m0/s1
InChIKeyPSWQRKONCGPTPG-QFIPXVFZSA-N
XLogP4.31
TPSA133.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353565
3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353464
3-methyl-2-[[3-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353222
(2S)-2-[[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-oxazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 52932713
(2S)-3-methyl-2-[(3-phenyl-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 61137160
2-[[3-[4-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 67353447
(2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 67352769
methyl 2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354612
methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 46181433
(2S)-3-methyl-2-[[3-[4-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 66572309
(2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 66572764
2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid
CID 68574827

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid (CID 67353681) is (2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc4c(c3)CCC4)cc2)no1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is PSWQRKONCGPTPG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-14(2)22(24(31)32)28-23(30)21-13-20(29-34-21)16-7-9-18(10-8-16)26-25(33)27-19-11-6-15-4-3-5-17(15)12-19/h6-14,22H,3-5H2,1-2H3,(H,28,30)(H,31,32)(H2,26,27,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 462.51 g/mol, XLogP of 4.31, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 67353681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).