[(2S)-1-[[(1S)-1-carboxy-2-(2-methylidenebutanoyloxy)ethyl]amino]-3-(2-methylidenebutanoyloxy)-1-oxopropan-2-yl]azanium

C16H25N2O7+ — CID 165386963

IUPAC[(2S)-1-[[(1S)-1-carboxy-2-(2-methylidenebutanoyloxy)ethyl]amino]-3-(2-methylidenebutanoyloxy)-1-oxopropan-2-yl]azanium
SMILESC=C(CC)C(=O)OC[C@H](NC(=O)[C@@H]([NH3+])COC(=O)C(=C)CC)C(=O)O
InChIInChI=1S/C16H24N2O7/c1-5-9(3)15(22)24-7-11(17)13(19)18-12(14(20)21)8-25-16(23)10(4)6-2/h11-12H,3-8,17H2,1-2H3,(H,18,19)(H,20,21)/p+1/t11-,12-/m0/s1
InChIKeyVTQRDIQTDVQUAC-RYUDHWBXSA-O
MW357.38 g/mol
LogP-0.81
Rot. Bonds11

About [(2S)-1-[[(1S)-1-carboxy-2-(2-methylidenebutanoyloxy)ethyl]amino]-3-(2-methylidenebutanoyloxy)-1-oxopropan-2-yl]azanium

[(2S)-1-[[(1S)-1-carboxy-2-(2-methylidenebutanoyloxy)ethyl]amino]-3-(2-methylidenebutanoyloxy)-1-oxopropan-2-yl]azanium (PubChem CID 165386963) has the molecular formula C16H25N2O7+ and a molecular weight of 357.38 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-carboxy-2-(2-methylidenebutanoyloxy)ethyl]amino]-3-(2-methylidenebutanoyloxy)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-carboxy-2-(2-methylidenebutanoyloxy)ethyl]amino]-3-(2-methylidenebutanoyloxy)-1-oxopropan-2-yl]azanium
PubChem CID165386963
Molecular FormulaC16H25N2O7+
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Name[(2S)-1-[[(1S)-1-carboxy-2-(2-methylidenebutanoyloxy)ethyl]amino]-3-(2-methylidenebutanoyloxy)-1-oxopropan-2-yl]azanium
SMILESC=C(CC)C(=O)OC[C@H](NC(=O)[C@@H]([NH3+])COC(=O)C(=C)CC)C(=O)O
InChIInChI=1S/C16H24N2O7/c1-5-9(3)15(22)24-7-11(17)13(19)18-12(14(20)21)8-25-16(23)10(4)6-2/h11-12H,3-8,17H2,1-2H3,(H,18,19)(H,20,21)/p+1/t11-,12-/m0/s1
InChIKeyVTQRDIQTDVQUAC-RYUDHWBXSA-O
XLogP-0.81
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-carboxy-2-(2-methylidenebutanoyloxy)ethyl]amino]-3-(2-methylidenebutanoyloxy)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-1-[[(1S)-1-carboxy-2-(2-methylidenebutanoyloxy)ethyl]amino]-3-(2-methylidenebutanoyloxy)-1-oxopropan-2-yl]azanium (CID 165386963) is [(2S)-1-[[(1S)-1-carboxy-2-(2-methylidenebutanoyloxy)ethyl]amino]-3-(2-methylidenebutanoyloxy)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-[[(1S)-1-carboxy-2-(2-methylidenebutanoyloxy)ethyl]amino]-3-(2-methylidenebutanoyloxy)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-1-[[(1S)-1-carboxy-2-(2-methylidenebutanoyloxy)ethyl]amino]-3-(2-methylidenebutanoyloxy)-1-oxopropan-2-yl]azanium is C=C(CC)C(=O)OC[C@H](NC(=O)[C@@H]([NH3+])COC(=O)C(=C)CC)C(=O)O.
What is the InChIKey of [(2S)-1-[[(1S)-1-carboxy-2-(2-methylidenebutanoyloxy)ethyl]amino]-3-(2-methylidenebutanoyloxy)-1-oxopropan-2-yl]azanium?
The InChIKey is VTQRDIQTDVQUAC-RYUDHWBXSA-O. The full InChI is InChI=1S/C16H24N2O7/c1-5-9(3)15(22)24-7-11(17)13(19)18-12(14(20)21)8-25-16(23)10(4)6-2/h11-12H,3-8,17H2,1-2H3,(H,18,19)(H,20,21)/p+1/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-carboxy-2-(2-methylidenebutanoyloxy)ethyl]amino]-3-(2-methylidenebutanoyloxy)-1-oxopropan-2-yl]azanium?
[(2S)-1-[[(1S)-1-carboxy-2-(2-methylidenebutanoyloxy)ethyl]amino]-3-(2-methylidenebutanoyloxy)-1-oxopropan-2-yl]azanium has a molecular weight of 357.38 g/mol, XLogP of -0.81, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-carboxy-2-(2-methylidenebutanoyloxy)ethyl]amino]-3-(2-methylidenebutanoyloxy)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 165386963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).