2-amino-N-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-4-methylsulfinyl-N-(3-thiophen-2-ylpropyl)butanamide

C23H33N3O4S2 — CID 22838888

IUPAC2-amino-N-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-4-methylsulfinyl-N-(3-thiophen-2-ylpropyl)butanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N(CCCc1cccs1)C(=O)C(N)CCS(C)=O
InChIInChI=1S/C23H33N3O4S2/c1-15-12-17(27)13-16(2)19(15)14-21(25)23(29)26(9-4-6-18-7-5-10-31-18)22(28)20(24)8-11-32(3)30/h5,7,10,12-13,20-21,27H,4,6,8-9,11,14,24-25H2,1-3H3/t20?,21-,32?/m0/s1
InChIKeyOLAJLXDUCDJLIB-ZGDQPQQDSA-N
MW479.67 g/mol
LogP2.02
Rot. Bonds11

About 2-amino-N-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-4-methylsulfinyl-N-(3-thiophen-2-ylpropyl)butanamide

2-amino-N-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-4-methylsulfinyl-N-(3-thiophen-2-ylpropyl)butanamide (PubChem CID 22838888) has the molecular formula C23H33N3O4S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 2-amino-N-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-4-methylsulfinyl-N-(3-thiophen-2-ylpropyl)butanamide.

Molecular Properties

Compound Name2-amino-N-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-4-methylsulfinyl-N-(3-thiophen-2-ylpropyl)butanamide
PubChem CID22838888
Molecular FormulaC23H33N3O4S2
Molecular Weight479.67 g/mol
Exact Mass479.19
IUPAC Name2-amino-N-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-4-methylsulfinyl-N-(3-thiophen-2-ylpropyl)butanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N(CCCc1cccs1)C(=O)C(N)CCS(C)=O
InChIInChI=1S/C23H33N3O4S2/c1-15-12-17(27)13-16(2)19(15)14-21(25)23(29)26(9-4-6-18-7-5-10-31-18)22(28)20(24)8-11-32(3)30/h5,7,10,12-13,20-21,27H,4,6,8-9,11,14,24-25H2,1-3H3/t20?,21-,32?/m0/s1
InChIKeyOLAJLXDUCDJLIB-ZGDQPQQDSA-N
XLogP2.02
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-5-amino-1-thiophen-2-ylnonan-4-one
CID 15298316
(2R)-2-amino-N-methyl-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide
CID 79494737
(2S)-2-amino-N-cyclopropyl-N-(thiophen-2-ylmethyl)pentanamide
CID 93369625
methyl 6-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]amino]hexanoate;hydrochloride
CID 70413820
(2R)-2,5-diamino-N-(N'-nitrocarbamimidoyl)-N-(thiophen-2-ylmethyl)pentanamide
CID 67817927
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-thiophen-2-ylethyl)propanamide
CID 61148881
2-amino-3-methoxy-N-methyl-N-(2-thiophen-2-ylethyl)propanamide;hydrochloride
CID 120991220
(2R)-2-amino-N-methyl-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 104906974
(2S)-2-amino-N,N-bis(thiophen-2-ylmethyl)butanamide;hydrochloride
CID 119271767
4-methylsulfinyl-N-(1-thiophen-2-ylpropan-2-yl)butan-2-amine
CID 115893295
2-amino-4-[bis(thiophen-2-ylmethyl)amino]butanoic acid
CID 170716918
2-(aminomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)pentanamide
CID 79494668

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-4-methylsulfinyl-N-(3-thiophen-2-ylpropyl)butanamide?
The IUPAC name of 2-amino-N-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-4-methylsulfinyl-N-(3-thiophen-2-ylpropyl)butanamide (CID 22838888) is 2-amino-N-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-4-methylsulfinyl-N-(3-thiophen-2-ylpropyl)butanamide.
What is the SMILES notation for 2-amino-N-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-4-methylsulfinyl-N-(3-thiophen-2-ylpropyl)butanamide?
The canonical SMILES for 2-amino-N-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-4-methylsulfinyl-N-(3-thiophen-2-ylpropyl)butanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(CCCc1cccs1)C(=O)C(N)CCS(C)=O.
What is the InChIKey of 2-amino-N-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-4-methylsulfinyl-N-(3-thiophen-2-ylpropyl)butanamide?
The InChIKey is OLAJLXDUCDJLIB-ZGDQPQQDSA-N. The full InChI is InChI=1S/C23H33N3O4S2/c1-15-12-17(27)13-16(2)19(15)14-21(25)23(29)26(9-4-6-18-7-5-10-31-18)22(28)20(24)8-11-32(3)30/h5,7,10,12-13,20-21,27H,4,6,8-9,11,14,24-25H2,1-3H3/t20?,21-,32?/m0/s1.
What are the key properties of 2-amino-N-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-4-methylsulfinyl-N-(3-thiophen-2-ylpropyl)butanamide?
2-amino-N-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-4-methylsulfinyl-N-(3-thiophen-2-ylpropyl)butanamide has a molecular weight of 479.67 g/mol, XLogP of 2.02, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-4-methylsulfinyl-N-(3-thiophen-2-ylpropyl)butanamide is sourced from PubChem (CID 22838888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).