(2S)-2-[[(2S)-2-azaniumylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate

C13H21N3O6 — CID 102515268

IUPAC(2S)-2-[[(2S)-2-azaniumylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate
SMILESCCC[C@H]([NH3+])C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)[O-]
InChIInChI=1S/C13H21N3O6/c1-3-4-8(14)12(19)16-9(13(20)21)7-15-10(17)5-6-11(18)22-2/h5-6,8-9H,3-4,7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/b6-5+/t8-,9-/m0/s1
InChIKeyVPAYKVCGIALSKL-MUNZNRDXSA-N
MW315.33 g/mol
LogP-3.52
Rot. Bonds9

About (2S)-2-[[(2S)-2-azaniumylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate

(2S)-2-[[(2S)-2-azaniumylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate (PubChem CID 102515268) has the molecular formula C13H21N3O6 and a molecular weight of 315.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate
PubChem CID102515268
Molecular FormulaC13H21N3O6
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name(2S)-2-[[(2S)-2-azaniumylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate
SMILESCCC[C@H]([NH3+])C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)[O-]
InChIInChI=1S/C13H21N3O6/c1-3-4-8(14)12(19)16-9(13(20)21)7-15-10(17)5-6-11(18)22-2/h5-6,8-9H,3-4,7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/b6-5+/t8-,9-/m0/s1
InChIKeyVPAYKVCGIALSKL-MUNZNRDXSA-N
XLogP-3.52
TPSA152.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-3.52
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)-2-[[(2S)-2-azaniumylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate (CID 102515268) is (2S)-2-[[(2S)-2-azaniumylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate is CCC[C@H]([NH3+])C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate?
The InChIKey is VPAYKVCGIALSKL-MUNZNRDXSA-N. The full InChI is InChI=1S/C13H21N3O6/c1-3-4-8(14)12(19)16-9(13(20)21)7-15-10(17)5-6-11(18)22-2/h5-6,8-9H,3-4,7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/b6-5+/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate?
(2S)-2-[[(2S)-2-azaniumylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate has a molecular weight of 315.33 g/mol, XLogP of -3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate is sourced from PubChem (CID 102515268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).