(3S)-3-[[(2S)-2-[[2-[(2,5-ditert-butylphenyl)methyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid

C27H42N2O5 — CID 87933024

IUPAC(3S)-3-[[(2S)-2-[[2-[(2,5-ditert-butylphenyl)methyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC1(Cc2cc(C(C)(C)C)ccc2C(C)(C)C)CCCCO1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C27H42N2O5/c1-18(24(33)28-21(17-30)15-23(31)32)29-27(12-8-9-13-34-27)16-19-14-20(25(2,3)4)10-11-22(19)26(5,6)7/h10-11,14,17-18,21,29H,8-9,12-13,15-16H2,1-7H3,(H,28,33)(H,31,32)/t18-,21-,27?/m0/s1
InChIKeySOIKNBBYPPHJOA-HGGUUOBUSA-N
MW474.64 g/mol
LogP3.86
Rot. Bonds9

About (3S)-3-[[(2S)-2-[[2-[(2,5-ditert-butylphenyl)methyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[2-[(2,5-ditert-butylphenyl)methyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 87933024) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-[(2,5-ditert-butylphenyl)methyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[2-[(2,5-ditert-butylphenyl)methyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID87933024
Molecular FormulaC27H42N2O5
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Name(3S)-3-[[(2S)-2-[[2-[(2,5-ditert-butylphenyl)methyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC1(Cc2cc(C(C)(C)C)ccc2C(C)(C)C)CCCCO1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C27H42N2O5/c1-18(24(33)28-21(17-30)15-23(31)32)29-27(12-8-9-13-34-27)16-19-14-20(25(2,3)4)10-11-22(19)26(5,6)7/h10-11,14,17-18,21,29H,8-9,12-13,15-16H2,1-7H3,(H,28,33)(H,31,32)/t18-,21-,27?/m0/s1
InChIKeySOIKNBBYPPHJOA-HGGUUOBUSA-N
XLogP3.86
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-[(2,5-ditert-butylphenyl)methyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[2-[(2,5-ditert-butylphenyl)methyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 87933024) is (3S)-3-[[(2S)-2-[[2-[(2,5-ditert-butylphenyl)methyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-[(2,5-ditert-butylphenyl)methyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[2-[(2,5-ditert-butylphenyl)methyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid is C[C@H](NC1(Cc2cc(C(C)(C)C)ccc2C(C)(C)C)CCCCO1)C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[2-[(2,5-ditert-butylphenyl)methyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is SOIKNBBYPPHJOA-HGGUUOBUSA-N. The full InChI is InChI=1S/C27H42N2O5/c1-18(24(33)28-21(17-30)15-23(31)32)29-27(12-8-9-13-34-27)16-19-14-20(25(2,3)4)10-11-22(19)26(5,6)7/h10-11,14,17-18,21,29H,8-9,12-13,15-16H2,1-7H3,(H,28,33)(H,31,32)/t18-,21-,27?/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[2-[(2,5-ditert-butylphenyl)methyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[2-[(2,5-ditert-butylphenyl)methyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 474.64 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[2-[(2,5-ditert-butylphenyl)methyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87933024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).