(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid

C19H29NO5S — CID 18659799

IUPAC(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C19H29NO5S/c1-13(2)16(18(22)23)20-17(21)15(11-14-9-7-6-8-10-14)12-26(24,25)19(3,4)5/h6-10,13,15-16H,11-12H2,1-5H3,(H,20,21)(H,22,23)/t15-,16+/m1/s1
InChIKeyGCDMOIVLLROTGP-CVEARBPZSA-N
MW383.51 g/mol
LogP2.28
Rot. Bonds8

About (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 18659799) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid
PubChem CID18659799
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Name(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C19H29NO5S/c1-13(2)16(18(22)23)20-17(21)15(11-14-9-7-6-8-10-14)12-26(24,25)19(3,4)5/h6-10,13,15-16H,11-12H2,1-5H3,(H,20,21)(H,22,23)/t15-,16+/m1/s1
InChIKeyGCDMOIVLLROTGP-CVEARBPZSA-N
XLogP2.28
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid
CID 5479490
2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid
CID 139674741
ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate
CID 129362859
(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
CID 50897026
(2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 158544493
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 2282526
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 145457336
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 102144078
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18490127
(2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid
CID 70077778
3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid
CID 43354070
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18223134

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid (CID 18659799) is (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is GCDMOIVLLROTGP-CVEARBPZSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-13(2)16(18(22)23)20-17(21)15(11-14-9-7-6-8-10-14)12-26(24,25)19(3,4)5/h6-10,13,15-16H,11-12H2,1-5H3,(H,20,21)(H,22,23)/t15-,16+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 383.51 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18659799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).