(2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid

C22H33NO6 — CID 7832306

IUPAC(2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid
SMILESCCCOc1ccc(C(=O)CCC(=O)N[C@@H](C(=O)O)[C@H](C)CC)cc1OCCC
InChIInChI=1S/C22H33NO6/c1-5-12-28-18-10-8-16(14-19(18)29-13-6-2)17(24)9-11-20(25)23-21(22(26)27)15(4)7-3/h8,10,14-15,21H,5-7,9,11-13H2,1-4H3,(H,23,25)(H,26,27)/t15-,21-/m1/s1
InChIKeyXRDXWHQDXHGMIS-QVKFZJNVSA-N
MW407.51 g/mol
LogP3.84
Rot. Bonds14

About (2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid

(2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid (PubChem CID 7832306) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is (2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid
PubChem CID7832306
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name(2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid
SMILESCCCOc1ccc(C(=O)CCC(=O)N[C@@H](C(=O)O)[C@H](C)CC)cc1OCCC
InChIInChI=1S/C22H33NO6/c1-5-12-28-18-10-8-16(14-19(18)29-13-6-2)17(24)9-11-20(25)23-21(22(26)27)15(4)7-3/h8,10,14-15,21H,5-7,9,11-13H2,1-4H3,(H,23,25)(H,26,27)/t15-,21-/m1/s1
InChIKeyXRDXWHQDXHGMIS-QVKFZJNVSA-N
XLogP3.84
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid
CID 92925778
3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid
CID 119348424
N-butan-2-yl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 78773838
(2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid
CID 55104204
(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 92922693
3-amino-1-(3,4-dipropoxyphenyl)butan-1-one
CID 81462222
(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
CID 61138065
3-[(3,4-dipropoxybenzoyl)amino]butanoic acid
CID 119220905
2-[(3-amino-4-propoxybenzoyl)amino]butanoic acid
CID 110496617
2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid
CID 110496619
3-(diethylamino)-1-(3,4-dipropoxyphenyl)propan-1-one
CID 82050339
2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide
CID 78773233

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid (CID 7832306) is (2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid is CCCOc1ccc(C(=O)CCC(=O)N[C@@H](C(=O)O)[C@H](C)CC)cc1OCCC.
What is the InChIKey of (2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is XRDXWHQDXHGMIS-QVKFZJNVSA-N. The full InChI is InChI=1S/C22H33NO6/c1-5-12-28-18-10-8-16(14-19(18)29-13-6-2)17(24)9-11-20(25)23-21(22(26)27)15(4)7-3/h8,10,14-15,21H,5-7,9,11-13H2,1-4H3,(H,23,25)(H,26,27)/t15-,21-/m1/s1.
What are the key properties of (2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid?
(2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 407.51 g/mol, XLogP of 3.84, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 7832306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).