(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-morpholin-4-ylpropanoic acid

C15H27N3O6 — CID 166447125

IUPAC(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-morpholin-4-ylpropanoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CN1CCOCC1)C(=O)O
InChIInChI=1S/C15H27N3O6/c1-10(16-14(22)24-15(2,3)4)12(19)17-11(13(20)21)9-18-5-7-23-8-6-18/h10-11H,5-9H2,1-4H3,(H,16,22)(H,17,19)(H,20,21)/t10-,11-/m0/s1
InChIKeyXIDQCXRGSXCNJJ-QWRGUYRKSA-N
MW345.40 g/mol
LogP-0.20
Rot. Bonds6

About (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-morpholin-4-ylpropanoic acid

(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-morpholin-4-ylpropanoic acid (PubChem CID 166447125) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-morpholin-4-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-morpholin-4-ylpropanoic acid
PubChem CID166447125
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Name(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-morpholin-4-ylpropanoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CN1CCOCC1)C(=O)O
InChIInChI=1S/C15H27N3O6/c1-10(16-14(22)24-15(2,3)4)12(19)17-11(13(20)21)9-18-5-7-23-8-6-18/h10-11H,5-9H2,1-4H3,(H,16,22)(H,17,19)(H,20,21)/t10-,11-/m0/s1
InChIKeyXIDQCXRGSXCNJJ-QWRGUYRKSA-N
XLogP-0.20
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-morpholin-4-ylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-morpholin-4-ylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-morpholin-4-ylpropanoic acid (CID 166447125) is (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-morpholin-4-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-morpholin-4-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-morpholin-4-ylpropanoic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CN1CCOCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-morpholin-4-ylpropanoic acid?
The InChIKey is XIDQCXRGSXCNJJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H27N3O6/c1-10(16-14(22)24-15(2,3)4)12(19)17-11(13(20)21)9-18-5-7-23-8-6-18/h10-11H,5-9H2,1-4H3,(H,16,22)(H,17,19)(H,20,21)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-morpholin-4-ylpropanoic acid?
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-morpholin-4-ylpropanoic acid has a molecular weight of 345.40 g/mol, XLogP of -0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-morpholin-4-ylpropanoic acid is sourced from PubChem (CID 166447125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).