(S)-2-((S)-2-amino-N-methyl-3-phenylpropanamido)-N-((R)-1-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl)-3-methylbutanamide

C28H41N3O3 — CID 9956253

IUPAC(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-[(2R)-1-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl]-3-methylbutanamide
SMILESC[C@H](CC1=CC(=C(C=C1)O)C(C)(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)N
InChIInChI=1S/C28H41N3O3/c1-18(2)25(31(7)27(34)23(29)17-20-11-9-8-10-12-20)26(33)30-19(3)15-21-13-14-24(32)22(16-21)28(4,5)6/h8-14,16,18-19,23,25,32H,15,17,29H2,1-7H3,(H,30,33)/t19-,23+,25+/m1/s1
InChIKeyHFXVAXVJASZYOM-VPHKFGTKSA-N
MW467.60 g/mol
LogP5.20
Rot. Bonds10

About (S)-2-((S)-2-amino-N-methyl-3-phenylpropanamido)-N-((R)-1-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl)-3-methylbutanamide

(S)-2-((S)-2-amino-N-methyl-3-phenylpropanamido)-N-((R)-1-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl)-3-methylbutanamide (PubChem CID 9956253) has the molecular formula C28H41N3O3 and a molecular weight of 467.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-[(2R)-1-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(S)-2-((S)-2-amino-N-methyl-3-phenylpropanamido)-N-((R)-1-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl)-3-methylbutanamide
PubChem CID9956253
Molecular FormulaC28H41N3O3
Molecular Weight467.60 g/mol
Exact Mass467.31
IUPAC Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-[(2R)-1-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl]-3-methylbutanamide
SMILESC[C@H](CC1=CC(=C(C=C1)O)C(C)(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)N
InChIInChI=1S/C28H41N3O3/c1-18(2)25(31(7)27(34)23(29)17-20-11-9-8-10-12-20)26(33)30-19(3)15-21-13-14-24(32)22(16-21)28(4,5)6/h8-14,16,18-19,23,25,32H,15,17,29H2,1-7H3,(H,30,33)/t19-,23+,25+/m1/s1
InChIKeyHFXVAXVJASZYOM-VPHKFGTKSA-N
XLogP5.20
TPSA95.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity654

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.60
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Damgo
CID 5462471
N,N'-Hexamethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide)
CID 90004
Elamipretide
CID 11764719
(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione
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Tyr-Ala
CID 5496455
E 2078
CID 122220

Frequently Asked Questions

What is the IUPAC name of (S)-2-((S)-2-amino-N-methyl-3-phenylpropanamido)-N-((R)-1-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl)-3-methylbutanamide?
The IUPAC name of (S)-2-((S)-2-amino-N-methyl-3-phenylpropanamido)-N-((R)-1-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl)-3-methylbutanamide (CID 9956253) is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-[(2R)-1-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (S)-2-((S)-2-amino-N-methyl-3-phenylpropanamido)-N-((R)-1-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl)-3-methylbutanamide?
The canonical SMILES for (S)-2-((S)-2-amino-N-methyl-3-phenylpropanamido)-N-((R)-1-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl)-3-methylbutanamide is C[C@H](CC1=CC(=C(C=C1)O)C(C)(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)N.
What is the InChIKey of (S)-2-((S)-2-amino-N-methyl-3-phenylpropanamido)-N-((R)-1-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl)-3-methylbutanamide?
The InChIKey is HFXVAXVJASZYOM-VPHKFGTKSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-18(2)25(31(7)27(34)23(29)17-20-11-9-8-10-12-20)26(33)30-19(3)15-21-13-14-24(32)22(16-21)28(4,5)6/h8-14,16,18-19,23,25,32H,15,17,29H2,1-7H3,(H,30,33)/t19-,23+,25+/m1/s1.
What are the key properties of (S)-2-((S)-2-amino-N-methyl-3-phenylpropanamido)-N-((R)-1-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl)-3-methylbutanamide?
(S)-2-((S)-2-amino-N-methyl-3-phenylpropanamido)-N-((R)-1-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl)-3-methylbutanamide has a molecular weight of 467.60 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-((S)-2-amino-N-methyl-3-phenylpropanamido)-N-((R)-1-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl)-3-methylbutanamide is sourced from PubChem (CID 9956253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).