methyl (2S)-2-[[(2S)-2-[[(3S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride

C23H38ClN3O5 — CID 70495687

IUPACmethyl (2S)-2-[[(2S)-2-[[(3S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@H](O)C(N)CC(C)C)C(C)C.Cl
InChIInChI=1S/C23H37N3O5.ClH/c1-14(2)11-17(24)19(27)13-20(28)26-21(15(3)4)22(29)25-18(23(30)31-5)12-16-9-7-6-8-10-16;/h6-10,14-15,17-19,21,27H,11-13,24H2,1-5H3,(H,25,29)(H,26,28);1H/t17?,18-,19-,21-;/m0./s1
InChIKeyNTELUZXWCITLKG-RLIPKFLFSA-N
MW472.03 g/mol
LogP1.57
Rot. Bonds12

About methyl (2S)-2-[[(2S)-2-[[(3S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride

methyl (2S)-2-[[(2S)-2-[[(3S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride (PubChem CID 70495687) has the molecular formula C23H38ClN3O5 and a molecular weight of 472.03 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(3S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(3S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
PubChem CID70495687
Molecular FormulaC23H38ClN3O5
Molecular Weight472.03 g/mol
Exact Mass471.25
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(3S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@H](O)C(N)CC(C)C)C(C)C.Cl
InChIInChI=1S/C23H37N3O5.ClH/c1-14(2)11-17(24)19(27)13-20(28)26-21(15(3)4)22(29)25-18(23(30)31-5)12-16-9-7-6-8-10-16;/h6-10,14-15,17-19,21,27H,11-13,24H2,1-5H3,(H,25,29)(H,26,28);1H/t17?,18-,19-,21-;/m0./s1
InChIKeyNTELUZXWCITLKG-RLIPKFLFSA-N
XLogP1.57
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.03
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 126689505
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 139658611
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 132534792
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18492445
ethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate
CID 101169016
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 22705612
methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 10625431
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 19941865
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254299

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(3S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(3S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride (CID 70495687) is methyl (2S)-2-[[(2S)-2-[[(3S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(3S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(3S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@H](O)C(N)CC(C)C)C(C)C.Cl.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(3S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride?
The InChIKey is NTELUZXWCITLKG-RLIPKFLFSA-N. The full InChI is InChI=1S/C23H37N3O5.ClH/c1-14(2)11-17(24)19(27)13-20(28)26-21(15(3)4)22(29)25-18(23(30)31-5)12-16-9-7-6-8-10-16;/h6-10,14-15,17-19,21,27H,11-13,24H2,1-5H3,(H,25,29)(H,26,28);1H/t17?,18-,19-,21-;/m0./s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(3S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride?
methyl (2S)-2-[[(2S)-2-[[(3S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride has a molecular weight of 472.03 g/mol, XLogP of 1.57, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(3S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 70495687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).