4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-methylbutanamide;hydrate;hydrochloride

C23H33ClN4O5 — CID 70444577

IUPAC4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-methylbutanamide;hydrate;hydrochloride
SMILESCNC(=O)CCCc1ccccc1NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1.Cl.O
InChIInChI=1S/C23H30N4O4.ClH.H2O/c1-15(26-23(31)19(24)14-16-10-12-18(28)13-11-16)22(30)27-20-8-4-3-6-17(20)7-5-9-21(29)25-2;;/h3-4,6,8,10-13,15,19,28H,5,7,9,14,24H2,1-2H3,(H,25,29)(H,26,31)(H,27,30);1H;1H2/t15-,19-;;/m0../s1
InChIKeyFFLDFXZNEIXQDK-OIEUEQSUSA-N
MW480.99 g/mol
LogP1.07
Rot. Bonds10

About 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-methylbutanamide;hydrate;hydrochloride

4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-methylbutanamide;hydrate;hydrochloride (PubChem CID 70444577) has the molecular formula C23H33ClN4O5 and a molecular weight of 480.99 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-methylbutanamide;hydrate;hydrochloride.

Molecular Properties

Compound Name4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-methylbutanamide;hydrate;hydrochloride
PubChem CID70444577
Molecular FormulaC23H33ClN4O5
Molecular Weight480.99 g/mol
Exact Mass480.21
IUPAC Name4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-methylbutanamide;hydrate;hydrochloride
SMILESCNC(=O)CCCc1ccccc1NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1.Cl.O
InChIInChI=1S/C23H30N4O4.ClH.H2O/c1-15(26-23(31)19(24)14-16-10-12-18(28)13-11-16)22(30)27-20-8-4-3-6-17(20)7-5-9-21(29)25-2;;/h3-4,6,8,10-13,15,19,28H,5,7,9,14,24H2,1-2H3,(H,25,29)(H,26,31)(H,27,30);1H;1H2/t15-,19-;;/m0../s1
InChIKeyFFLDFXZNEIXQDK-OIEUEQSUSA-N
XLogP1.07
TPSA165.05 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.99
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]phenyl]-N-methylbutanamide
CID 57249762
4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-(2-phenylethyl)butanamide;phosphoric acid
CID 70443321
(2S)-2-amino-N-(2-ethylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 61149131
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-(5-phenylpentylamino)propan-2-yl]propanamide;hydrate;hydrochloride
CID 70485528
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl]propanamide
CID 18598850
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
CID 19950021
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051
2-amino-N-[3-(methylamino)-3-oxopropyl]-3-phenylpropanamide;hydrochloride
CID 119293831
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 19955185
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]propan-2-yl]propanamide
CID 13342252
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid
CID 54282054

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-methylbutanamide;hydrate;hydrochloride?
The IUPAC name of 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-methylbutanamide;hydrate;hydrochloride (CID 70444577) is 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-methylbutanamide;hydrate;hydrochloride.
What is the SMILES notation for 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-methylbutanamide;hydrate;hydrochloride?
The canonical SMILES for 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-methylbutanamide;hydrate;hydrochloride is CNC(=O)CCCc1ccccc1NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1.Cl.O.
What is the InChIKey of 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-methylbutanamide;hydrate;hydrochloride?
The InChIKey is FFLDFXZNEIXQDK-OIEUEQSUSA-N. The full InChI is InChI=1S/C23H30N4O4.ClH.H2O/c1-15(26-23(31)19(24)14-16-10-12-18(28)13-11-16)22(30)27-20-8-4-3-6-17(20)7-5-9-21(29)25-2;;/h3-4,6,8,10-13,15,19,28H,5,7,9,14,24H2,1-2H3,(H,25,29)(H,26,31)(H,27,30);1H;1H2/t15-,19-;;/m0../s1.
What are the key properties of 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-methylbutanamide;hydrate;hydrochloride?
4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-methylbutanamide;hydrate;hydrochloride has a molecular weight of 480.99 g/mol, XLogP of 1.07, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-methylbutanamide;hydrate;hydrochloride is sourced from PubChem (CID 70444577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).