methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-but-2-enoyl]amino]hexanoyl]amino]propanoate

C19H32N4O6 — CID 52949875

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-but-2-enoyl]amino]hexanoyl]amino]propanoate
SMILESC/C=C/C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C19H32N4O6/c1-6-9-16(25)20-11-8-7-10-15(18(27)22-13(3)19(28)29-5)23-17(26)12(2)21-14(4)24/h6,9,12-13,15H,7-8,10-11H2,1-5H3,(H,20,25)(H,21,24)(H,22,27)(H,23,26)/b9-6+/t12-,13-,15-/m0/s1
InChIKeyDSXUXWKSOBANNL-ZUFBGFFASA-N
MW412.49 g/mol
LogP-0.46
Rot. Bonds12

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-but-2-enoyl]amino]hexanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-but-2-enoyl]amino]hexanoyl]amino]propanoate (PubChem CID 52949875) has the molecular formula C19H32N4O6 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-but-2-enoyl]amino]hexanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-but-2-enoyl]amino]hexanoyl]amino]propanoate
PubChem CID52949875
Molecular FormulaC19H32N4O6
Molecular Weight412.49 g/mol
Exact Mass412.23
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-but-2-enoyl]amino]hexanoyl]amino]propanoate
SMILESC/C=C/C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C19H32N4O6/c1-6-9-16(25)20-11-8-7-10-15(18(27)22-13(3)19(28)29-5)23-17(26)12(2)21-14(4)24/h6,9,12-13,15H,7-8,10-11H2,1-5H3,(H,20,25)(H,21,24)(H,22,27)(H,23,26)/b9-6+/t12-,13-,15-/m0/s1
InChIKeyDSXUXWKSOBANNL-ZUFBGFFASA-N
XLogP-0.46
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
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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Related Compounds

Lys-Nva-FMDP
CID 6475796
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 10433512
(S)-2-((S)-2-((S)-2-Acetamidopropanamido)-6-(3-methylbut-2-enamido)hexanamido)propanoic acid
CID 52942684
(S)-Methyl 2-((S)-2-((S)-2-acetamidopropanamido)-6-(cyclohex-1-enecarboxamido)hexanamido)propanoate
CID 52942750
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-2-methylbut-2-enoyl]amino]hexanoyl]amino]propanoate
CID 52943832
(S)-Methyl 2-((S)-2-((S)-2-acetamidopropanamido)-6-(3-methylbut-2-enamido)hexanamido)propanoate
CID 52943833
Tert-butyl 2-[[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]acetate
CID 21299694
methyl 2-[[(Z)-but-2-enoyl]amino]butanoate;methyl 2-(propanoylamino)butanoate
CID 54432040
methyl N-[1-[5-(2,5-dioxopyrrol-1-yl)pentan-2-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58771415
methyl N-[1-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58771417
methyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]ethylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 60055833
methyl N-[1-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]ethylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 60101673

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-but-2-enoyl]amino]hexanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-but-2-enoyl]amino]hexanoyl]amino]propanoate (CID 52949875) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-but-2-enoyl]amino]hexanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-but-2-enoyl]amino]hexanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-but-2-enoyl]amino]hexanoyl]amino]propanoate is C/C=C/C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-but-2-enoyl]amino]hexanoyl]amino]propanoate?
The InChIKey is DSXUXWKSOBANNL-ZUFBGFFASA-N. The full InChI is InChI=1S/C19H32N4O6/c1-6-9-16(25)20-11-8-7-10-15(18(27)22-13(3)19(28)29-5)23-17(26)12(2)21-14(4)24/h6,9,12-13,15H,7-8,10-11H2,1-5H3,(H,20,25)(H,21,24)(H,22,27)(H,23,26)/b9-6+/t12-,13-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-but-2-enoyl]amino]hexanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-but-2-enoyl]amino]hexanoyl]amino]propanoate has a molecular weight of 412.49 g/mol, XLogP of -0.46, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-but-2-enoyl]amino]hexanoyl]amino]propanoate is sourced from PubChem (CID 52949875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).