(2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid

C17H25NO4 — CID 68530815

IUPAC(2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid
SMILESCOC[C@H](NC(=O)[C@H](C)c1ccc(CC(C)C)cc1)C(=O)O
InChIInChI=1S/C17H25NO4/c1-11(2)9-13-5-7-14(8-6-13)12(3)16(19)18-15(10-22-4)17(20)21/h5-8,11-12,15H,9-10H2,1-4H3,(H,18,19)(H,20,21)/t12-,15+/m1/s1
InChIKeyYNXIKXWUFDFUGT-DOMZBBRYSA-N
MW307.39 g/mol
LogP2.20
Rot. Bonds8

About (2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid

(2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid (PubChem CID 68530815) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid
PubChem CID68530815
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid
SMILESCOC[C@H](NC(=O)[C@H](C)c1ccc(CC(C)C)cc1)C(=O)O
InChIInChI=1S/C17H25NO4/c1-11(2)9-13-5-7-14(8-6-13)12(3)16(19)18-15(10-22-4)17(20)21/h5-8,11-12,15H,9-10H2,1-4H3,(H,18,19)(H,20,21)/t12-,15+/m1/s1
InChIKeyYNXIKXWUFDFUGT-DOMZBBRYSA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-3-(dimethylamino)-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoate
CID 69236269
(2S)-2-[4-(2-methylpropyl)phenyl]-N-[(1S)-1-phenylethyl]propanamide
CID 1207292
methyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate
CID 146388769
(2R)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11817897
N-butan-2-yl-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11841279
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
2-[4-(2-methylpropyl)phenyl]propanehydrazide
CID 2736674
3-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]pentanamide
CID 175979048
2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetic acid
CID 101407950
(2R)-N-ethyl-2-[4-(2-methylpropyl)phenyl]propanamide;molecular hydrogen
CID 166540473
N,2-bis[4-(2-methylpropyl)phenyl]propanamide
CID 3436173

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid (CID 68530815) is (2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid is COC[C@H](NC(=O)[C@H](C)c1ccc(CC(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid?
The InChIKey is YNXIKXWUFDFUGT-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-11(2)9-13-5-7-14(8-6-13)12(3)16(19)18-15(10-22-4)17(20)21/h5-8,11-12,15H,9-10H2,1-4H3,(H,18,19)(H,20,21)/t12-,15+/m1/s1.
What are the key properties of (2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid?
(2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 68530815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).