2-[[2-[[(1S)-1-carboxy-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]ethyl]-methylamino]acetyl]amino]pentanoic acid

C16H25N3O8 — CID 162660400

IUPAC2-[[2-[[(1S)-1-carboxy-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]ethyl]-methylamino]acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)CN(C)[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O)C(=O)O
InChIInChI=1S/C16H25N3O8/c1-4-5-10(15(23)24)18-13(21)9-19(2)11(16(25)26)8-17-12(20)6-7-14(22)27-3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,17,20)(H,18,21)(H,23,24)(H,25,26)/b7-6+/t10?,11-/m0/s1
InChIKeyBTBXXLPAKSORQD-QDCQEWKOSA-N
MW387.39 g/mol
LogP-1.41
Rot. Bonds12

About 2-[[2-[[(1S)-1-carboxy-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]ethyl]-methylamino]acetyl]amino]pentanoic acid

2-[[2-[[(1S)-1-carboxy-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]ethyl]-methylamino]acetyl]amino]pentanoic acid (PubChem CID 162660400) has the molecular formula C16H25N3O8 and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-[[2-[[(1S)-1-carboxy-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]ethyl]-methylamino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-[[(1S)-1-carboxy-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]ethyl]-methylamino]acetyl]amino]pentanoic acid
PubChem CID162660400
Molecular FormulaC16H25N3O8
Molecular Weight387.39 g/mol
Exact Mass387.16
IUPAC Name2-[[2-[[(1S)-1-carboxy-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]ethyl]-methylamino]acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)CN(C)[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O)C(=O)O
InChIInChI=1S/C16H25N3O8/c1-4-5-10(15(23)24)18-13(21)9-19(2)11(16(25)26)8-17-12(20)6-7-14(22)27-3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,17,20)(H,18,21)(H,23,24)(H,25,26)/b7-6+/t10?,11-/m0/s1
InChIKeyBTBXXLPAKSORQD-QDCQEWKOSA-N
XLogP-1.41
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Norvalyl-N(3)-(4-methoxyfumaroyl)-2,3-diaminopropionic acid
CID 6439164
2-[[2-amino-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoyl]amino]-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid
CID 6479305
(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 44292602
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-(2-aminoacetylamino)propanoic acid
CID 6475735
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-aminopropanoylamino)propanoic acid
CID 6475736
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-amino-3-methylbutanoylamino)propanoic acid
CID 6475737
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-amino-4-methylpentanoylamino)propanoic acid
CID 6475738
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2,6-diaminohexanoylamino)propanoic acid
CID 6475742
FMDP-Ala
CID 6475744
Val-FMDP
CID 6475745
Leu-FMDP
CID 6475746
2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}pentanoic acid
CID 6475747

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(1S)-1-carboxy-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]ethyl]-methylamino]acetyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-[[(1S)-1-carboxy-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]ethyl]-methylamino]acetyl]amino]pentanoic acid (CID 162660400) is 2-[[2-[[(1S)-1-carboxy-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]ethyl]-methylamino]acetyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-[[(1S)-1-carboxy-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]ethyl]-methylamino]acetyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-[[(1S)-1-carboxy-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]ethyl]-methylamino]acetyl]amino]pentanoic acid is CCCC(NC(=O)CN(C)[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[(1S)-1-carboxy-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]ethyl]-methylamino]acetyl]amino]pentanoic acid?
The InChIKey is BTBXXLPAKSORQD-QDCQEWKOSA-N. The full InChI is InChI=1S/C16H25N3O8/c1-4-5-10(15(23)24)18-13(21)9-19(2)11(16(25)26)8-17-12(20)6-7-14(22)27-3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,17,20)(H,18,21)(H,23,24)(H,25,26)/b7-6+/t10?,11-/m0/s1.
What are the key properties of 2-[[2-[[(1S)-1-carboxy-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]ethyl]-methylamino]acetyl]amino]pentanoic acid?
2-[[2-[[(1S)-1-carboxy-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]ethyl]-methylamino]acetyl]amino]pentanoic acid has a molecular weight of 387.39 g/mol, XLogP of -1.41, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(1S)-1-carboxy-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]ethyl]-methylamino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 162660400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).