methyl (2S)-3-hydroxy-2-[[(3R)-3-methoxypent-4-enoyl]amino]propanoate

C10H17NO5 — CID 134967472

IUPACmethyl (2S)-3-hydroxy-2-[[(3R)-3-methoxypent-4-enoyl]amino]propanoate
SMILESC=C[C@@H](CC(=O)N[C@@H](CO)C(=O)OC)OC
InChIInChI=1S/C10H17NO5/c1-4-7(15-2)5-9(13)11-8(6-12)10(14)16-3/h4,7-8,12H,1,5-6H2,2-3H3,(H,11,13)/t7-,8-/m0/s1
InChIKeyQTIVWSJRPQNHCQ-YUMQZZPRSA-N
MW231.25 g/mol
LogP-0.77
Rot. Bonds7

About methyl (2S)-3-hydroxy-2-[[(3R)-3-methoxypent-4-enoyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[(3R)-3-methoxypent-4-enoyl]amino]propanoate (PubChem CID 134967472) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[(3R)-3-methoxypent-4-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[(3R)-3-methoxypent-4-enoyl]amino]propanoate
PubChem CID134967472
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Namemethyl (2S)-3-hydroxy-2-[[(3R)-3-methoxypent-4-enoyl]amino]propanoate
SMILESC=C[C@@H](CC(=O)N[C@@H](CO)C(=O)OC)OC
InChIInChI=1S/C10H17NO5/c1-4-7(15-2)5-9(13)11-8(6-12)10(14)16-3/h4,7-8,12H,1,5-6H2,2-3H3,(H,11,13)/t7-,8-/m0/s1
InChIKeyQTIVWSJRPQNHCQ-YUMQZZPRSA-N
XLogP-0.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[(3R)-3-methoxypent-4-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[(3R)-3-methoxypent-4-enoyl]amino]propanoate (CID 134967472) is methyl (2S)-3-hydroxy-2-[[(3R)-3-methoxypent-4-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[(3R)-3-methoxypent-4-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[(3R)-3-methoxypent-4-enoyl]amino]propanoate is C=C[C@@H](CC(=O)N[C@@H](CO)C(=O)OC)OC.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[(3R)-3-methoxypent-4-enoyl]amino]propanoate?
The InChIKey is QTIVWSJRPQNHCQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H17NO5/c1-4-7(15-2)5-9(13)11-8(6-12)10(14)16-3/h4,7-8,12H,1,5-6H2,2-3H3,(H,11,13)/t7-,8-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[(3R)-3-methoxypent-4-enoyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[(3R)-3-methoxypent-4-enoyl]amino]propanoate has a molecular weight of 231.25 g/mol, XLogP of -0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[(3R)-3-methoxypent-4-enoyl]amino]propanoate is sourced from PubChem (CID 134967472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).