(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid

C14H26N2O6 — CID 46737277

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(CNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O6/c1-9(10(17)18)16(12(20)22-14(5,6)7)8-15-11(19)21-13(2,3)4/h9H,8H2,1-7H3,(H,15,19)(H,17,18)/t9-/m0/s1
InChIKeyXJFVMNFBUVUCPX-VIFPVBQESA-N
MW318.37 g/mol
LogP2.18
Rot. Bonds4

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid (PubChem CID 46737277) has the molecular formula C14H26N2O6 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid
PubChem CID46737277
Molecular FormulaC14H26N2O6
Molecular Weight318.37 g/mol
Exact Mass318.18
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(CNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O6/c1-9(10(17)18)16(12(20)22-14(5,6)7)8-15-11(19)21-13(2,3)4/h9H,8H2,1-7H3,(H,15,19)(H,17,18)/t9-/m0/s1
InChIKeyXJFVMNFBUVUCPX-VIFPVBQESA-N
XLogP2.18
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid
CID 11218414
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
2-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxopentyl)amino]propanoic acid
CID 22008880
ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158437158
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916802
(2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 138483692
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988
tert-butyl N-[2-[[(2R)-2-hydroxypropanoyl]amino]ethyl]carbamate
CID 134128297
3-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
CID 87982353
(2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 170324180
2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid
CID 4712515
(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10899749

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid (CID 46737277) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid is C[C@@H](C(=O)O)N(CNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid?
The InChIKey is XJFVMNFBUVUCPX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H26N2O6/c1-9(10(17)18)16(12(20)22-14(5,6)7)8-15-11(19)21-13(2,3)4/h9H,8H2,1-7H3,(H,15,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid is sourced from PubChem (CID 46737277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).