(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;2-(N-pentadecanoylanilino)acetic acid

C31H52N2O7 — CID 68899658

IUPAC(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;2-(N-pentadecanoylanilino)acetic acid
SMILESCC(C)(C)OC(=O)C[C@H](N)C(=O)O.CCCCCCCCCCCCCCC(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C23H37NO3.C8H15NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(25)24(20-23(26)27)21-17-14-13-15-18-21;1-8(2,3)13-6(10)4-5(9)7(11)12/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,26,27);5H,4,9H2,1-3H3,(H,11,12)/t;5-/m.0/s1
InChIKeyDRMKFVKYMMMLPU-ZSCHJXSPSA-N
MW564.76 g/mol
LogP6.33
Rot. Bonds19

About (2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;2-(N-pentadecanoylanilino)acetic acid

(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;2-(N-pentadecanoylanilino)acetic acid (PubChem CID 68899658) has the molecular formula C31H52N2O7 and a molecular weight of 564.76 g/mol. Its IUPAC name is (2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;2-(N-pentadecanoylanilino)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;2-(N-pentadecanoylanilino)acetic acid
PubChem CID68899658
Molecular FormulaC31H52N2O7
Molecular Weight564.76 g/mol
Exact Mass564.38
IUPAC Name(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;2-(N-pentadecanoylanilino)acetic acid
SMILESCC(C)(C)OC(=O)C[C@H](N)C(=O)O.CCCCCCCCCCCCCCC(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C23H37NO3.C8H15NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(25)24(20-23(26)27)21-17-14-13-15-18-21;1-8(2,3)13-6(10)4-5(9)7(11)12/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,26,27);5H,4,9H2,1-3H3,(H,11,12)/t;5-/m.0/s1
InChIKeyDRMKFVKYMMMLPU-ZSCHJXSPSA-N
XLogP6.33
TPSA147.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.76
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;2-(N-pentadecanoylanilino)acetic acid with MolForge

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Related Compounds

2-(N-heptanoyl-4-hydroxyanilino)acetic acid
CID 60832829
N-ethyl-N-phenyloctadecanamide
CID 151424183
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
2-(4-chloro-N-octanoylanilino)acetic acid
CID 60826659
tert-butyl N-octadecyl-N-phenylcarbamate
CID 174455229
2-[N-(12-methoxydodecanoyl)anilino]acetic acid
CID 19611757
3-(N-octanoylanilino)propanoic acid
CID 60831115
heptyl 6-(N-ethylanilino)-6-oxohexanoate
CID 91711017
tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate
CID 54337711
octyl 4-(N-ethylanilino)-4-oxobutanoate
CID 91710998
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane
CID 70374539
tert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate
CID 15617409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;2-(N-pentadecanoylanilino)acetic acid?
The IUPAC name of (2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;2-(N-pentadecanoylanilino)acetic acid (CID 68899658) is (2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;2-(N-pentadecanoylanilino)acetic acid.
What is the SMILES notation for (2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;2-(N-pentadecanoylanilino)acetic acid?
The canonical SMILES for (2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;2-(N-pentadecanoylanilino)acetic acid is CC(C)(C)OC(=O)C[C@H](N)C(=O)O.CCCCCCCCCCCCCCC(=O)N(CC(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;2-(N-pentadecanoylanilino)acetic acid?
The InChIKey is DRMKFVKYMMMLPU-ZSCHJXSPSA-N. The full InChI is InChI=1S/C23H37NO3.C8H15NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(25)24(20-23(26)27)21-17-14-13-15-18-21;1-8(2,3)13-6(10)4-5(9)7(11)12/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,26,27);5H,4,9H2,1-3H3,(H,11,12)/t;5-/m.0/s1.
What are the key properties of (2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;2-(N-pentadecanoylanilino)acetic acid?
(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;2-(N-pentadecanoylanilino)acetic acid has a molecular weight of 564.76 g/mol, XLogP of 6.33, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;2-(N-pentadecanoylanilino)acetic acid is sourced from PubChem (CID 68899658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).