(2S)-2-[[2-[[2-[2-(6-aminohexanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid

C27H42N4O8 — CID 118448335

IUPAC(2S)-2-[[2-[[2-[2-(6-aminohexanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)CC(COCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)CCCCCN
InChIInChI=1S/C27H42N4O8/c1-27(2,3)39-25(35)15-20(30-22(32)12-8-5-9-13-28)17-38-18-24(34)29-16-23(33)31-21(26(36)37)14-19-10-6-4-7-11-19/h4,6-7,10-11,20-21H,5,8-9,12-18,28H2,1-3H3,(H,29,34)(H,30,32)(H,31,33)(H,36,37)/t20?,21-/m0/s1
InChIKeyVFKFLHZLDXVUIK-LBAQZLPGSA-N
MW550.65 g/mol
LogP0.67
Rot. Bonds18

About (2S)-2-[[2-[[2-[2-(6-aminohexanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[2-[2-(6-aminohexanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 118448335) has the molecular formula C27H42N4O8 and a molecular weight of 550.65 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[2-(6-aminohexanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-[2-(6-aminohexanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID118448335
Molecular FormulaC27H42N4O8
Molecular Weight550.65 g/mol
Exact Mass550.30
IUPAC Name(2S)-2-[[2-[[2-[2-(6-aminohexanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)CC(COCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)CCCCCN
InChIInChI=1S/C27H42N4O8/c1-27(2,3)39-25(35)15-20(30-22(32)12-8-5-9-13-28)17-38-18-24(34)29-16-23(33)31-21(26(36)37)14-19-10-6-4-7-11-19/h4,6-7,10-11,20-21H,5,8-9,12-18,28H2,1-3H3,(H,29,34)(H,30,32)(H,31,33)(H,36,37)/t20?,21-/m0/s1
InChIKeyVFKFLHZLDXVUIK-LBAQZLPGSA-N
XLogP0.67
TPSA186.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[2-[2-(6-aminohexanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

tert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate
CID 118448334
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate
CID 142489228
6-amino-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]hexanamide
CID 167344958
2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61156802
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
tert-butyl 2-[[(2S)-2-[[2-[6-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 175596129
(2R)-2-[[2-(2-aminoethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 104902054

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[2-(6-aminohexanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-[2-(6-aminohexanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 118448335) is (2S)-2-[[2-[[2-[2-(6-aminohexanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-[2-(6-aminohexanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-[2-(6-aminohexanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)CC(COCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)CCCCCN.
What is the InChIKey of (2S)-2-[[2-[[2-[2-(6-aminohexanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is VFKFLHZLDXVUIK-LBAQZLPGSA-N. The full InChI is InChI=1S/C27H42N4O8/c1-27(2,3)39-25(35)15-20(30-22(32)12-8-5-9-13-28)17-38-18-24(34)29-16-23(33)31-21(26(36)37)14-19-10-6-4-7-11-19/h4,6-7,10-11,20-21H,5,8-9,12-18,28H2,1-3H3,(H,29,34)(H,30,32)(H,31,33)(H,36,37)/t20?,21-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-[2-(6-aminohexanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[[2-[2-(6-aminohexanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 550.65 g/mol, XLogP of 0.67, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-[2-(6-aminohexanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 118448335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).