(2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane

C13H24Cl2N2O5 — CID 144923624

IUPAC(2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane
SMILESCC.CC(C)(C)OC(=O)NC(CCl)C(=O)N[C@@H](CCl)C(=O)O
InChIInChI=1S/C11H18Cl2N2O5.C2H6/c1-11(2,3)20-10(19)15-6(4-12)8(16)14-7(5-13)9(17)18;1-2/h6-7H,4-5H2,1-3H3,(H,14,16)(H,15,19)(H,17,18);1-2H3/t6?,7-;/m0./s1
InChIKeyOIURXTPEVDQSAW-JWOPXBRZSA-N
MW359.25 g/mol
LogP1.95
Rot. Bonds6

About (2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane

(2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane (PubChem CID 144923624) has the molecular formula C13H24Cl2N2O5 and a molecular weight of 359.25 g/mol. Its IUPAC name is (2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane.

Molecular Properties

Compound Name(2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane
PubChem CID144923624
Molecular FormulaC13H24Cl2N2O5
Molecular Weight359.25 g/mol
Exact Mass358.11
IUPAC Name(2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane
SMILESCC.CC(C)(C)OC(=O)NC(CCl)C(=O)N[C@@H](CCl)C(=O)O
InChIInChI=1S/C11H18Cl2N2O5.C2H6/c1-11(2,3)20-10(19)15-6(4-12)8(16)14-7(5-13)9(17)18;1-2/h6-7H,4-5H2,1-3H3,(H,14,16)(H,15,19)(H,17,18);1-2H3/t6?,7-;/m0./s1
InChIKeyOIURXTPEVDQSAW-JWOPXBRZSA-N
XLogP1.95
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 125449258
(2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
CID 161138429
(2S)-5-methyl-6-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 157241573
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 90040908
(2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid
CID 175033628
(2S)-3-[(2-methylpropan-2-yl)oxyamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139885589
[(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10893135

Frequently Asked Questions

What is the IUPAC name of (2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane?
The IUPAC name of (2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane (CID 144923624) is (2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane.
What is the SMILES notation for (2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane?
The canonical SMILES for (2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane is CC.CC(C)(C)OC(=O)NC(CCl)C(=O)N[C@@H](CCl)C(=O)O.
What is the InChIKey of (2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane?
The InChIKey is OIURXTPEVDQSAW-JWOPXBRZSA-N. The full InChI is InChI=1S/C11H18Cl2N2O5.C2H6/c1-11(2,3)20-10(19)15-6(4-12)8(16)14-7(5-13)9(17)18;1-2/h6-7H,4-5H2,1-3H3,(H,14,16)(H,15,19)(H,17,18);1-2H3/t6?,7-;/m0./s1.
What are the key properties of (2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane?
(2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane has a molecular weight of 359.25 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane is sourced from PubChem (CID 144923624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).