(2S)-2-[tert-butyl-[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]butanedioic acid

C23H33N3O8 — CID 22868056

IUPAC(2S)-2-[tert-butyl-[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]butanedioic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N([C@@H](CC(=O)O)C(=O)O)C(C)(C)C
InChIInChI=1S/C23H33N3O8/c1-14(2)19(25-22(33)34-13-15-9-7-6-8-10-15)20(30)24-12-17(27)26(23(3,4)5)16(21(31)32)11-18(28)29/h6-10,14,16,19H,11-13H2,1-5H3,(H,24,30)(H,25,33)(H,28,29)(H,31,32)/t16-,19-/m0/s1
InChIKeyUQQVEYFJZKYDFH-LPHOPBHVSA-N
MW479.53 g/mol
LogP1.61
Rot. Bonds11

About (2S)-2-[tert-butyl-[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]butanedioic acid

(2S)-2-[tert-butyl-[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 22868056) has the molecular formula C23H33N3O8 and a molecular weight of 479.53 g/mol. Its IUPAC name is (2S)-2-[tert-butyl-[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[tert-butyl-[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]butanedioic acid
PubChem CID22868056
Molecular FormulaC23H33N3O8
Molecular Weight479.53 g/mol
Exact Mass479.23
IUPAC Name(2S)-2-[tert-butyl-[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]butanedioic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N([C@@H](CC(=O)O)C(=O)O)C(C)(C)C
InChIInChI=1S/C23H33N3O8/c1-14(2)19(25-22(33)34-13-15-9-7-6-8-10-15)20(30)24-12-17(27)26(23(3,4)5)16(21(31)32)11-18(28)29/h6-10,14,16,19H,11-13H2,1-5H3,(H,24,30)(H,25,33)(H,28,29)(H,31,32)/t16-,19-/m0/s1
InChIKeyUQQVEYFJZKYDFH-LPHOPBHVSA-N
XLogP1.61
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[tert-butyl-[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid
CID 70914794
benzyl N-[(2S)-3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]carbamate
CID 167089233
2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 7005168
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
CID 10412070
butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen
CID 169191947
(2S)-2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 101112207
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 13372687
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl-[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[tert-butyl-[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]butanedioic acid (CID 22868056) is (2S)-2-[tert-butyl-[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[tert-butyl-[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[tert-butyl-[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]butanedioic acid is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N([C@@H](CC(=O)O)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[tert-butyl-[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is UQQVEYFJZKYDFH-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H33N3O8/c1-14(2)19(25-22(33)34-13-15-9-7-6-8-10-15)20(30)24-12-17(27)26(23(3,4)5)16(21(31)32)11-18(28)29/h6-10,14,16,19H,11-13H2,1-5H3,(H,24,30)(H,25,33)(H,28,29)(H,31,32)/t16-,19-/m0/s1.
What are the key properties of (2S)-2-[tert-butyl-[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]butanedioic acid?
(2S)-2-[tert-butyl-[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 479.53 g/mol, XLogP of 1.61, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[tert-butyl-[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 22868056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).