(2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate

C16H25N2O5S- — CID 45480604

IUPAC(2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate
SMILESCC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)[O-])C(=O)O
InChIInChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-1/b12-6-/t10-,11+/m1/s1
InChIKeyDHSUYTOATWAVLW-WFVMDLQDSA-M
MW357.45 g/mol
LogP0.10
Rot. Bonds11

About (2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate

(2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate (PubChem CID 45480604) has the molecular formula C16H25N2O5S- and a molecular weight of 357.45 g/mol. Its IUPAC name is (2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate
PubChem CID45480604
Molecular FormulaC16H25N2O5S-
Molecular Weight357.45 g/mol
Exact Mass357.15
IUPAC Name(2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate
SMILESCC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)[O-])C(=O)O
InChIInChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-1/b12-6-/t10-,11+/m1/s1
InChIKeyDHSUYTOATWAVLW-WFVMDLQDSA-M
XLogP0.10
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate?
The IUPAC name of (2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate (CID 45480604) is (2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate.
What is the SMILES notation for (2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate?
The canonical SMILES for (2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate is CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)[O-])C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate?
The InChIKey is DHSUYTOATWAVLW-WFVMDLQDSA-M. The full InChI is InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-1/b12-6-/t10-,11+/m1/s1.
What are the key properties of (2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate?
(2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate has a molecular weight of 357.45 g/mol, XLogP of 0.10, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate is sourced from PubChem (CID 45480604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).