ethyl (2S)-2-[[(3R)-3-amino-2-hydroxyheptanoyl]amino]propanoate

C12H24N2O4 — CID 15516888

IUPACethyl (2S)-2-[[(3R)-3-amino-2-hydroxyheptanoyl]amino]propanoate
SMILESCCCC[C@@H](N)C(O)C(=O)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C12H24N2O4/c1-4-6-7-9(13)10(15)11(16)14-8(3)12(17)18-5-2/h8-10,15H,4-7,13H2,1-3H3,(H,14,16)/t8-,9+,10?/m0/s1
InChIKeyVVTUEGHHMBHBKM-QIIDTADFSA-N
MW260.33 g/mol
LogP-0.07
Rot. Bonds8

About ethyl (2S)-2-[[(3R)-3-amino-2-hydroxyheptanoyl]amino]propanoate

ethyl (2S)-2-[[(3R)-3-amino-2-hydroxyheptanoyl]amino]propanoate (PubChem CID 15516888) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl (2S)-2-[[(3R)-3-amino-2-hydroxyheptanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(3R)-3-amino-2-hydroxyheptanoyl]amino]propanoate
PubChem CID15516888
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Nameethyl (2S)-2-[[(3R)-3-amino-2-hydroxyheptanoyl]amino]propanoate
SMILESCCCC[C@@H](N)C(O)C(=O)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C12H24N2O4/c1-4-6-7-9(13)10(15)11(16)14-8(3)12(17)18-5-2/h8-10,15H,4-7,13H2,1-3H3,(H,14,16)/t8-,9+,10?/m0/s1
InChIKeyVVTUEGHHMBHBKM-QIIDTADFSA-N
XLogP-0.07
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(3R)-3-amino-2-hydroxyheptanoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(3R)-3-amino-2-hydroxyheptanoyl]amino]propanoate (CID 15516888) is ethyl (2S)-2-[[(3R)-3-amino-2-hydroxyheptanoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(3R)-3-amino-2-hydroxyheptanoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(3R)-3-amino-2-hydroxyheptanoyl]amino]propanoate is CCCC[C@@H](N)C(O)C(=O)N[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[(3R)-3-amino-2-hydroxyheptanoyl]amino]propanoate?
The InChIKey is VVTUEGHHMBHBKM-QIIDTADFSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-4-6-7-9(13)10(15)11(16)14-8(3)12(17)18-5-2/h8-10,15H,4-7,13H2,1-3H3,(H,14,16)/t8-,9+,10?/m0/s1.
What are the key properties of ethyl (2S)-2-[[(3R)-3-amino-2-hydroxyheptanoyl]amino]propanoate?
ethyl (2S)-2-[[(3R)-3-amino-2-hydroxyheptanoyl]amino]propanoate has a molecular weight of 260.33 g/mol, XLogP of -0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(3R)-3-amino-2-hydroxyheptanoyl]amino]propanoate is sourced from PubChem (CID 15516888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).