(2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

C18H31N3O7 — CID 54098436

IUPAC(2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N(C(=O)CN)C(=O)OC(C)(C)C)C[C@@H]1C(=O)O
InChIInChI=1S/C18H31N3O7/c1-17(2,3)27-15(25)20-8-7-11(9-12(20)14(23)24)21(13(22)10-19)16(26)28-18(4,5)6/h11-12H,7-10,19H2,1-6H3,(H,23,24)/t11-,12-/m1/s1
InChIKeyMYUVJDNKRUOKQI-VXGBXAGGSA-N
MW401.46 g/mol
LogP1.56
Rot. Bonds3

About (2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

(2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (PubChem CID 54098436) has the molecular formula C18H31N3O7 and a molecular weight of 401.46 g/mol. Its IUPAC name is (2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
PubChem CID54098436
Molecular FormulaC18H31N3O7
Molecular Weight401.46 g/mol
Exact Mass401.22
IUPAC Name(2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N(C(=O)CN)C(=O)OC(C)(C)C)C[C@@H]1C(=O)O
InChIInChI=1S/C18H31N3O7/c1-17(2,3)27-15(25)20-8-7-11(9-12(20)14(23)24)21(13(22)10-19)16(26)28-18(4,5)6/h11-12H,7-10,19H2,1-6H3,(H,23,24)/t11-,12-/m1/s1
InChIKeyMYUVJDNKRUOKQI-VXGBXAGGSA-N
XLogP1.56
TPSA139.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (CID 54098436) is (2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@@H](N(C(=O)CN)C(=O)OC(C)(C)C)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The InChIKey is MYUVJDNKRUOKQI-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H31N3O7/c1-17(2,3)27-15(25)20-8-7-11(9-12(20)14(23)24)21(13(22)10-19)16(26)28-18(4,5)6/h11-12H,7-10,19H2,1-6H3,(H,23,24)/t11-,12-/m1/s1.
What are the key properties of (2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
(2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid has a molecular weight of 401.46 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 54098436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).