(E,4S)-4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoic acid

C16H28N4O7S — CID 134322729

IUPAC(E,4S)-4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoic acid
SMILESCC(C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@H](/C=C/S(C)(=O)=O)CCC(=O)O
InChIInChI=1S/C16H28N4O7S/c1-10(2)15(20-12(21)8-17)16(25)18-9-13(22)19-11(4-5-14(23)24)6-7-28(3,26)27/h6-7,10-11,15H,4-5,8-9,17H2,1-3H3,(H,18,25)(H,19,22)(H,20,21)(H,23,24)/b7-6+/t11-,15-/m0/s1
InChIKeyIIHDRWUFVNCTBS-GYCFJXGYSA-N
MW420.49 g/mol
LogP-1.89
Rot. Bonds12

About (E,4S)-4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoic acid

(E,4S)-4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoic acid (PubChem CID 134322729) has the molecular formula C16H28N4O7S and a molecular weight of 420.49 g/mol. Its IUPAC name is (E,4S)-4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoic acid
PubChem CID134322729
Molecular FormulaC16H28N4O7S
Molecular Weight420.49 g/mol
Exact Mass420.17
IUPAC Name(E,4S)-4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoic acid
SMILESCC(C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@H](/C=C/S(C)(=O)=O)CCC(=O)O
InChIInChI=1S/C16H28N4O7S/c1-10(2)15(20-12(21)8-17)16(25)18-9-13(22)19-11(4-5-14(23)24)6-7-28(3,26)27/h6-7,10-11,15H,4-5,8-9,17H2,1-3H3,(H,18,25)(H,19,22)(H,20,21)(H,23,24)/b7-6+/t11-,15-/m0/s1
InChIKeyIIHDRWUFVNCTBS-GYCFJXGYSA-N
XLogP-1.89
TPSA184.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 5-1.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoic acid?
The IUPAC name of (E,4S)-4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoic acid (CID 134322729) is (E,4S)-4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoic acid.
What is the SMILES notation for (E,4S)-4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoic acid?
The canonical SMILES for (E,4S)-4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoic acid is CC(C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@H](/C=C/S(C)(=O)=O)CCC(=O)O.
What is the InChIKey of (E,4S)-4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoic acid?
The InChIKey is IIHDRWUFVNCTBS-GYCFJXGYSA-N. The full InChI is InChI=1S/C16H28N4O7S/c1-10(2)15(20-12(21)8-17)16(25)18-9-13(22)19-11(4-5-14(23)24)6-7-28(3,26)27/h6-7,10-11,15H,4-5,8-9,17H2,1-3H3,(H,18,25)(H,19,22)(H,20,21)(H,23,24)/b7-6+/t11-,15-/m0/s1.
What are the key properties of (E,4S)-4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoic acid?
(E,4S)-4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoic acid has a molecular weight of 420.49 g/mol, XLogP of -1.89, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoic acid is sourced from PubChem (CID 134322729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).