(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanamide

C17H32N4O7S3 — CID 139213103

IUPAC(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanamide
SMILESCC(=O)N[C@H](CCS(C)=O)C(=O)N[C@@H](CCS(C)=O)C(=O)N[C@@H](CCS(C)=O)C(N)=O
InChIInChI=1S/C17H32N4O7S3/c1-11(22)19-13(6-9-30(3)27)16(24)21-14(7-10-31(4)28)17(25)20-12(15(18)23)5-8-29(2)26/h12-14H,5-10H2,1-4H3,(H2,18,23)(H,19,22)(H,20,25)(H,21,24)/t12-,13+,14-,29?,30?,31?/m0/s1
InChIKeyHBLLIQBLPQYUGB-ZMMADUMKSA-N
MW500.67 g/mol
LogP-2.75
Rot. Bonds15

About (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanamide

(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanamide (PubChem CID 139213103) has the molecular formula C17H32N4O7S3 and a molecular weight of 500.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanamide
PubChem CID139213103
Molecular FormulaC17H32N4O7S3
Molecular Weight500.67 g/mol
Exact Mass500.14
IUPAC Name(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanamide
SMILESCC(=O)N[C@H](CCS(C)=O)C(=O)N[C@@H](CCS(C)=O)C(=O)N[C@@H](CCS(C)=O)C(N)=O
InChIInChI=1S/C17H32N4O7S3/c1-11(22)19-13(6-9-30(3)27)16(24)21-14(7-10-31(4)28)17(25)20-12(15(18)23)5-8-29(2)26/h12-14H,5-10H2,1-4H3,(H2,18,23)(H,19,22)(H,20,25)(H,21,24)/t12-,13+,14-,29?,30?,31?/m0/s1
InChIKeyHBLLIQBLPQYUGB-ZMMADUMKSA-N
XLogP-2.75
TPSA181.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 5-2.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4-methylsulfanylbutanamide
CID 11088924
S-[2-[[(2R)-2-acetamido-3-acetylsulfanyl-propanoyl]amino]ethyl] ethanethioate
CID 516558
(2s)-2-(Acetylamino)-N-Methyl-4-[(R)-Methylsulfinyl]butanamide
CID 44228992
H-Met-Ala-Gly-Ala-Ala-Ala-Ala-Gly-Ala-NH2
CID 25148181
H-Lys-D-Lys-Met-DL-Lys(1)-NH2.H-Lys-D-Lys-Met-(1)
CID 155521360
2-acetamido-N,N-dimethyl-4-(methylsulfanyl)butanamide
CID 5245532
(2s)-2-(Acetylamino)-N-Methyl-4-[(S)-Methylsulfinyl]butanamide
CID 24178118
N-Acetyl-Cys-Met-Lys-Cys-amide
CID 118296255
Methiopeptide
CID 91936933
2-((2-Amino-4-(methylthio)butanoyl)amino)ethanesulfonic acid
CID 355554
(2S)-2-amino-N-(2-amino-2-oxoethyl)-4-(butylsulfonimidoyl)butanamide
CID 170769978
(2S)-2-amino-4-(butylsulfonimidoyl)-N-(cyanomethyl)butanamide
CID 170770239

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanamide (CID 139213103) is (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanamide is CC(=O)N[C@H](CCS(C)=O)C(=O)N[C@@H](CCS(C)=O)C(=O)N[C@@H](CCS(C)=O)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanamide?
The InChIKey is HBLLIQBLPQYUGB-ZMMADUMKSA-N. The full InChI is InChI=1S/C17H32N4O7S3/c1-11(22)19-13(6-9-30(3)27)16(24)21-14(7-10-31(4)28)17(25)20-12(15(18)23)5-8-29(2)26/h12-14H,5-10H2,1-4H3,(H2,18,23)(H,19,22)(H,20,25)(H,21,24)/t12-,13+,14-,29?,30?,31?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanamide?
(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanamide has a molecular weight of 500.67 g/mol, XLogP of -2.75, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylsulfinylbutanamide is sourced from PubChem (CID 139213103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).