3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid

C16H24N2O3 — CID 5149828

IUPAC3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid
SMILESCC(CCc1ccccc1)NC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C16H24N2O3/c1-11(2)14(15(19)20)18-16(21)17-12(3)9-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyQKOQISSYJKNXRB-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.42
Rot. Bonds7

About 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid

3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid (PubChem CID 5149828) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid
PubChem CID5149828
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid
SMILESCC(CCc1ccccc1)NC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C16H24N2O3/c1-11(2)14(15(19)20)18-16(21)17-12(3)9-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyQKOQISSYJKNXRB-UHFFFAOYSA-N
XLogP2.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 664807
methyl (2R,3S)-3-methyl-2-[[(2R)-4-phenylbutan-2-yl]carbamoylamino]pentanoate
CID 7692500
methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate
CID 3637145
2-cyclopropyl-2-(4-phenylbutan-2-ylcarbamoylamino)acetic acid
CID 62711751
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
2-methyl-N-[4-[[(2R)-4-phenylbutan-2-yl]carbamoylamino]phenyl]propanamide
CID 51945466
2-methyl-N-[4-[[(2S)-4-phenylbutan-2-yl]carbamoylamino]phenyl]propanamide
CID 51945465
1-(2-bromophenyl)-3-(4-phenylbutan-2-yl)urea
CID 17217829

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid (CID 5149828) is 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid is CC(CCc1ccccc1)NC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is QKOQISSYJKNXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)14(15(19)20)18-16(21)17-12(3)9-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid?
3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 5149828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).