(2S)-2-[[(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

C20H29N3O4S2 — CID 46233196

IUPAC(2S)-2-[[(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)CCSC)C(=O)O
InChIInChI=1S/C20H29N3O4S2/c1-28-9-7-15(21)19(25)23-12-14-6-4-3-5-13(14)11-17(23)18(24)22-16(20(26)27)8-10-29-2/h3-6,15-17H,7-12,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,16-,17-/m0/s1
InChIKeyKHUVQNFBAHNYDO-ULQDDVLXSA-N
MW439.60 g/mol
LogP1.34
Rot. Bonds10

About (2S)-2-[[(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 46233196) has the molecular formula C20H29N3O4S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID46233196
Molecular FormulaC20H29N3O4S2
Molecular Weight439.60 g/mol
Exact Mass439.16
IUPAC Name(2S)-2-[[(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)CCSC)C(=O)O
InChIInChI=1S/C20H29N3O4S2/c1-28-9-7-15(21)19(25)23-12-14-6-4-3-5-13(14)11-17(23)18(24)22-16(20(26)27)8-10-29-2/h3-6,15-17H,7-12,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,16-,17-/m0/s1
InChIKeyKHUVQNFBAHNYDO-ULQDDVLXSA-N
XLogP1.34
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

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Phe-Met
CID 7010506
(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-methylbutanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid
CID 4369208
(2R,4S)-2-((R)-Benzylcarbamoyl-phenylacetyl-methyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid
CID 446136
(S)-2-({2-[(S)-2-((R)-2-Amino-3-mercapto-propylamino)-3-methyl-butyryl]-1,2,3,4-tetrahydro-isoquinoline-3-carbonyl}-amino)-4-methylsulfanyl-butyric acid
CID 10625093
Mdl 100240
CID 133985
(R)-2-({(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propylamino)-3,3-dimethyl-butyryl]-1,2,3,4-tetrahydro-isoquinoline-3-carbonyl}-amino)-4-methanesulfonyl-butyric acid
CID 44315148
(R)-2-({(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propylamino)-3,3-dimethyl-butyryl]-1,2,3,4-tetrahydro-isoquinoline-3-carbonyl}-amino)-4-methylsulfanyl-butyric acid
CID 44315154

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 46233196) is (2S)-2-[[(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is KHUVQNFBAHNYDO-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H29N3O4S2/c1-28-9-7-15(21)19(25)23-12-14-6-4-3-5-13(14)11-17(23)18(24)22-16(20(26)27)8-10-29-2/h3-6,15-17H,7-12,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 439.60 g/mol, XLogP of 1.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 46233196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).