(2S)-2-[(2-ethyl-2-methylhexanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid

C28H33N3O4 — CID 11397372

IUPAC(2S)-2-[(2-ethyl-2-methylhexanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
SMILESCCCCC(C)(CC)C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O
InChIInChI=1S/C28H33N3O4/c1-4-6-16-28(3,5-2)27(35)31-24(26(33)34)18-19-11-13-20(14-12-19)30-25(32)22-15-17-29-23-10-8-7-9-21(22)23/h7-15,17,24H,4-6,16,18H2,1-3H3,(H,30,32)(H,31,35)(H,33,34)/t24-,28?/m0/s1
InChIKeyVXCKTYMFCSKBKQ-ZZDYIDRTSA-N
MW475.59 g/mol
LogP5.21
Rot. Bonds11

About (2S)-2-[(2-ethyl-2-methylhexanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid

(2S)-2-[(2-ethyl-2-methylhexanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid (PubChem CID 11397372) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is (2S)-2-[(2-ethyl-2-methylhexanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethyl-2-methylhexanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
PubChem CID11397372
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name(2S)-2-[(2-ethyl-2-methylhexanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
SMILESCCCCC(C)(CC)C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O
InChIInChI=1S/C28H33N3O4/c1-4-6-16-28(3,5-2)27(35)31-24(26(33)34)18-19-11-13-20(14-12-19)30-25(32)22-15-17-29-23-10-8-7-9-21(22)23/h7-15,17,24H,4-6,16,18H2,1-3H3,(H,30,32)(H,31,35)(H,33,34)/t24-,28?/m0/s1
InChIKeyVXCKTYMFCSKBKQ-ZZDYIDRTSA-N
XLogP5.21
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-ethyl-2-methylhexanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-tert-butyl-N'-(1-ethylpropyl)-N-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenyl-butyl]butanediamide
CID 466617
SB 218795
CID 6604858
2-[(2,6-Dichlorophenyl)formamido]-3-[2-(pyridin-4-yl)quinolin-6-yl]propanoic acid
CID 10389798
methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoate
CID 164609663
Methyl 2-{[2-(pyridin-4-yl)quinolin-4-yl]formamido}acetate
CID 2349755
2-benzamido-3-(1H-indol-3-yl)propanoic acid
CID 294891
(2R)-2-tert-butyl-N'-(1-ethylpropyl)-N-[(2R,3S)-2-hydroxy-3-[[(2S)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenyl-butyl]butanediamide
CID 466621
(2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-2-tert-butyl-N'-(1-ethylpropyl)butanediamide
CID 5480854
(2s)-2-Tert-Butyl-N~4~-(1-Ethylpropyl)-N~1~-[(2r,3s)-2-Hydroxy-4-Phenyl-3-{[n-(Quinolin-2-Ylcarbonyl)-L-Threonyl]amino}butyl]butanediamide
CID 446516
methyl (2S)-5-(benzylamino)-5-oxo-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanoate
CID 164612755
Methyl 2-[(6-methyl-2-(4-pyridyl)-4-quinolyl)carbonylamino]acetate
CID 1261286
N-(2-tert-butylphenyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 2386554

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethyl-2-methylhexanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-ethyl-2-methylhexanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid (CID 11397372) is (2S)-2-[(2-ethyl-2-methylhexanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethyl-2-methylhexanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-ethyl-2-methylhexanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid is CCCCC(C)(CC)C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-ethyl-2-methylhexanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The InChIKey is VXCKTYMFCSKBKQ-ZZDYIDRTSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-4-6-16-28(3,5-2)27(35)31-24(26(33)34)18-19-11-13-20(14-12-19)30-25(32)22-15-17-29-23-10-8-7-9-21(22)23/h7-15,17,24H,4-6,16,18H2,1-3H3,(H,30,32)(H,31,35)(H,33,34)/t24-,28?/m0/s1.
What are the key properties of (2S)-2-[(2-ethyl-2-methylhexanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
(2S)-2-[(2-ethyl-2-methylhexanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid has a molecular weight of 475.59 g/mol, XLogP of 5.21, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethyl-2-methylhexanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 11397372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).