(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoic acid

C19H32N4O6 — CID 52942684

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoic acid
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)C=C(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C19H32N4O6/c1-11(2)10-16(25)20-9-7-6-8-15(18(27)22-13(4)19(28)29)23-17(26)12(3)21-14(5)24/h10,12-13,15H,6-9H2,1-5H3,(H,20,25)(H,21,24)(H,22,27)(H,23,26)(H,28,29)/t12-,13-,15-/m0/s1
InChIKeyFSMBZPAWSICZTC-YDHLFZDLSA-N
MW412.49 g/mol
LogP-0.16
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoic acid (PubChem CID 52942684) has the molecular formula C19H32N4O6 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoic acid
PubChem CID52942684
Molecular FormulaC19H32N4O6
Molecular Weight412.49 g/mol
Exact Mass412.23
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoic acid
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)C=C(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C19H32N4O6/c1-11(2)10-16(25)20-9-7-6-8-15(18(27)22-13(4)19(28)29)23-17(26)12(3)21-14(5)24/h10,12-13,15H,6-9H2,1-5H3,(H,20,25)(H,21,24)(H,22,27)(H,23,26)(H,28,29)/t12-,13-,15-/m0/s1
InChIKeyFSMBZPAWSICZTC-YDHLFZDLSA-N
XLogP-0.16
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

(S)-2-((S)-2-Acetamidopropanamido)-N-((S)-1-(methylamino)-1-oxopropan-2-yl)-6-(3-methylbut-2-enamido)hexanamide
CID 52947718
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
(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid
CID 52943908
Ac-Ala-Lys(crotonyl)-Ala-OMe
CID 52949875
2-Amino-6-[[2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]hexanoic acid
CID 71592733
(2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164671304
(2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164671310
2-(3-Methylbut-2-enoylamino)hexanoic acid
CID 43469872
2-[4,10-Bis(carboxymethyl)-7-[6-(2-methylprop-2-enoylamino)hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 58173678
(Z)-4-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid
CID 58836423
(S)-2-((S)-2-(6-(2,5-dioxo-2H-pyrrol-1(5H)-yl)hexanamido)-3-methylbutanamido)propanoic acid
CID 67452206

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoic acid (CID 52942684) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoic acid is CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)C=C(C)C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoic acid?
The InChIKey is FSMBZPAWSICZTC-YDHLFZDLSA-N. The full InChI is InChI=1S/C19H32N4O6/c1-11(2)10-16(25)20-9-7-6-8-15(18(27)22-13(4)19(28)29)23-17(26)12(3)21-14(5)24/h10,12-13,15H,6-9H2,1-5H3,(H,20,25)(H,21,24)(H,22,27)(H,23,26)(H,28,29)/t12-,13-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoic acid has a molecular weight of 412.49 g/mol, XLogP of -0.16, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoic acid is sourced from PubChem (CID 52942684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).